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241800-98-6(freebase) molecular structure
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N-carbamimidoyl-5-cyclopropyl-1-(quinolin-4-yl)-1H-pyrazole-4-carboxamide hydrate hydrochloride

ChemBase ID: 155056
Molecular Formular: C17H19ClN6O2
Molecular Mass: 374.82476
Monoisotopic Mass: 374.12580156
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(ccn2)n1c(c(cn1)C(=O)NC(=N)N)C1CC1.O.Cl
Canonical SMILES:
NC(=N)NC(=O)c1cnn(c1C1CC1)c1ccnc2c1cccc2.O.Cl
InChI:
InChI=1S/C17H16N6O.ClH.H2O/c18-17(19)22-16(24)12-9-21-23(15(12)10-5-6-10)14-7-8-20-13-4-2-1-3-11(13)14;;/h1-4,7-10H,5-6H2,(H4,18,19,22,24);1H;1H2
InChIKey:
SGGBBTTYWGOZAA-UHFFFAOYSA-N

Cite this record

CBID:155056 http://www.chembase.cn/molecule-155056.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-carbamimidoyl-5-cyclopropyl-1-(quinolin-4-yl)-1H-pyrazole-4-carboxamide hydrate hydrochloride
IUPAC Traditional name
N-carbamimidoyl-5-cyclopropyl-1-(quinolin-4-yl)pyrazole-4-carboxamide hydrate hydrochloride
Synonyms
N-(Aminoiminomethyl)-5-cyclopropyl-1-(5-quinolinyl)-1H-pyrazole-4-carboxamide hydrochloride hydrate
Zoniporide hydrochloride hydrate
CAS Number
241800-98-6(freebase)
MDL Number
MFCD04113213
PubChem SID
162249194
PubChem CID
71312066

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
SML0076 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312066 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.202979  H Acceptors
H Donor LogD (pH = 5.5) 0.37691468 
LogD (pH = 7.4) 1.3431035  Log P 1.4155809 
Molar Refractivity 100.5992 cm3 Polarizability 35.27479 Å3
Polar Surface Area 109.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble2 mg/mL, clear (warmed) expand Show data source
Apperance
white to tan powder expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C17H16N6O · xHCl · yH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - SML0076 external link
Biochem/physiol Actions
Zoniporide is a potent and selective inhibitor of Na+/H+ exchanger isoform 1 (NHE-1). IC50 = 59 nM at NHE-1, vs. 12,000 nM at NHE-2; Zoniporide inhibits NHE-1-dependent Na+ update with IC50 of 14 nM.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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