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376359-05-6 molecular structure
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3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid

ChemBase ID: 16922
Molecular Formular: C13H14N2O2
Molecular Mass: 230.26246
Monoisotopic Mass: 230.1055277
SMILES and InChIs

SMILES:
n1(Cc2cc(ccc2)C(=O)O)nc(cc1C)C
Canonical SMILES:
Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)O
InChI:
InChI=1S/C13H14N2O2/c1-9-6-10(2)15(14-9)8-11-4-3-5-12(7-11)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChIKey:
WWFUQDPIXVPKQB-UHFFFAOYSA-N

Cite this record

CBID:16922 http://www.chembase.cn/molecule-16922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
IUPAC Traditional name
3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
Synonyms
3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
3-(3,5-Dimethyl-pyrazol-1-ylmethyl)-benzoic acid
CAS Number
376359-05-6
MDL Number
MFCD01114897
PubChem SID
160980229
PubChem CID
819613

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 819613 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.107534  H Acceptors
H Donor LogD (pH = 5.5) 0.63144463 
LogD (pH = 7.4) -1.0270071  Log P 1.7475386 
Molar Refractivity 76.5714 cm3 Polarizability 24.341217 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
220 - 222°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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