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312531-87-6 molecular structure
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4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid

ChemBase ID: 16921
Molecular Formular: C13H14N2O2
Molecular Mass: 230.26246
Monoisotopic Mass: 230.1055277
SMILES and InChIs

SMILES:
n1(Cc2ccc(cc2)C(=O)O)nc(cc1C)C
Canonical SMILES:
Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C13H14N2O2/c1-9-7-10(2)15(14-9)8-11-3-5-12(6-4-11)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChIKey:
ORMOJZFLVSEQOR-UHFFFAOYSA-N

Cite this record

CBID:16921 http://www.chembase.cn/molecule-16921.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
IUPAC Traditional name
4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
Synonyms
4-(3,5-Dimethyl-pyrazol-1-ylmethyl)-benzoic acid
4-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
CAS Number
312531-87-6
MDL Number
MFCD01821597
PubChem SID
160980228
PubChem CID
615212

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.190689  H Acceptors
H Donor LogD (pH = 5.5) 0.7189513 
LogD (pH = 7.4) -0.9704657  Log P 1.7867441 
Molar Refractivity 76.5714 cm3 Polarizability 24.34138 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
179 - 181°C expand Show data source
Partition Coefficient
1.903 expand Show data source
Hydrophobicity(logP)
2.496 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
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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