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1093636-79-3 molecular structure
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5-(pyridin-3-yl)-1H-pyrazole-3-carboxylic acid hydrochloride

ChemBase ID: 24112
Molecular Formular: C9H8ClN3O2
Molecular Mass: 225.63172
Monoisotopic Mass: 225.03050419
SMILES and InChIs

SMILES:
c1(n[nH]c(c1)c1cnccc1)C(=O)O.Cl
Canonical SMILES:
OC(=O)c1n[nH]c(c1)c1cccnc1.Cl
InChI:
InChI=1S/C9H7N3O2.ClH/c13-9(14)8-4-7(11-12-8)6-2-1-3-10-5-6;/h1-5H,(H,11,12)(H,13,14);1H
InChIKey:
VWIQXXBPFUAVED-UHFFFAOYSA-N

Cite this record

CBID:24112 http://www.chembase.cn/molecule-24112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(pyridin-3-yl)-1H-pyrazole-3-carboxylic acid hydrochloride
IUPAC Traditional name
5-(pyridin-3-yl)-1H-pyrazole-3-carboxylic acid hydrochloride
Synonyms
5-Pyridin-3-yl-1H-pyrazole-3-carboxylic acid hydrochloride
CAS Number
1093636-79-3
MDL Number
MFCD09997651
PubChem SID
160987419
PubChem CID
17088538

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
026561 external link Add to cart Please log in.
Data Source Data ID
PubChem 17088538 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1329775  H Acceptors
H Donor LogD (pH = 5.5) -1.3535571 
LogD (pH = 7.4) -2.7052367  Log P -0.4130754 
Molar Refractivity 49.4864 cm3 Polarizability 19.525558 Å3
Polar Surface Area 78.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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