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879996-72-2 molecular structure
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3-(3-methylphenyl)-1H-pyrazole-4-carboxylic acid

ChemBase ID: 307184
Molecular Formular: C11H10N2O2
Molecular Mass: 202.2093
Monoisotopic Mass: 202.07422757
SMILES and InChIs

SMILES:
c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)O
Canonical SMILES:
Cc1cccc(c1)c1n[nH]cc1C(=O)O
InChI:
InChI=1S/C11H10N2O2/c1-7-3-2-4-8(5-7)10-9(11(14)15)6-12-13-10/h2-6H,1H3,(H,12,13)(H,14,15)
InChIKey:
HSZBXXGBZUJTHT-UHFFFAOYSA-N

Cite this record

CBID:307184 http://www.chembase.cn/molecule-307184.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-methylphenyl)-1H-pyrazole-4-carboxylic acid
IUPAC Traditional name
3-(3-methylphenyl)-1H-pyrazole-4-carboxylic acid
Synonyms
3-(3-methylphenyl)-1H-pyrazole-4-carboxylic acid
CAS Number
879996-72-2
MDL Number
MFCD07357451

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.36407837  LogD (pH = 7.4) -0.92906356 
Log P 2.4815097  Molar Refractivity 56.807 cm3
Polarizability 22.18007 Å3 Polar Surface Area 65.98 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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