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1033431-24-1 molecular structure
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5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxylic acid

ChemBase ID: 18558
Molecular Formular: C9H10N4O2
Molecular Mass: 206.2013
Monoisotopic Mass: 206.08037558
SMILES and InChIs

SMILES:
c1(c2cc(n[nH]2)C(=O)O)c(n(nc1)C)C
Canonical SMILES:
OC(=O)c1n[nH]c(c1)c1cnn(c1C)C
InChI:
InChI=1S/C9H10N4O2/c1-5-6(4-10-13(5)2)7-3-8(9(14)15)12-11-7/h3-4H,1-2H3,(H,11,12)(H,14,15)
InChIKey:
ISKMCDXREBOIHJ-UHFFFAOYSA-N

Cite this record

CBID:18558 http://www.chembase.cn/molecule-18558.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
5-(1,5-dimethylpyrazol-4-yl)-1H-pyrazole-3-carboxylic acid
Synonyms
5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxylic acid
1',5'-Dimethyl-2H,1'H-[3,4']bipyrazolyl-5-carboxylic acid
1',5'-dimethyl-1'H,2H-3,4'-bipyrazole-5-carboxylic acid
CAS Number
1033431-24-1
MDL Number
MFCD04969784
PubChem SID
160981865
PubChem CID
6485419

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6485419 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1913369  H Acceptors
H Donor LogD (pH = 5.5) -1.795944 
LogD (pH = 7.4) -2.9360616  Log P 0.24961124 
Molar Refractivity 65.6964 cm3 Polarizability 20.779188 Å3
Polar Surface Area 83.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.763 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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