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135641-91-7 molecular structure
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3-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid

ChemBase ID: 30733
Molecular Formular: C10H7ClN2O2
Molecular Mass: 222.62778
Monoisotopic Mass: 222.01960515
SMILES and InChIs

SMILES:
c1(c(n[nH]c1)c1ccc(cc1)Cl)C(=O)O
Canonical SMILES:
OC(=O)c1c[nH]nc1c1ccc(cc1)Cl
InChI:
InChI=1S/C10H7ClN2O2/c11-7-3-1-6(2-4-7)9-8(10(14)15)5-12-13-9/h1-5H,(H,12,13)(H,14,15)
InChIKey:
QOICGDIFQWOONP-UHFFFAOYSA-N

Cite this record

CBID:30733 http://www.chembase.cn/molecule-30733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid
IUPAC Traditional name
3-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid
Synonyms
3-(4-Chloro-phenyl)-1H-pyrazole-4-carboxylic acid
3-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid
CAS Number
135641-91-7
MDL Number
MFCD07367328
PubChem SID
160994040
PubChem CID
12189266

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12189266 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3836846  H Acceptors
H Donor LogD (pH = 5.5) 0.4547085 
LogD (pH = 7.4) -0.83843863  Log P 2.572133 
Molar Refractivity 56.5706 cm3 Polarizability 22.297209 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
276 - 278°C expand Show data source
Hydrophobicity(logP)
2.486 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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