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81282-82-8 molecular structure
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4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid

ChemBase ID: 25262
Molecular Formular: C12H12N2O2
Molecular Mass: 216.23588
Monoisotopic Mass: 216.08987763
SMILES and InChIs

SMILES:
n1(nc(cc1C)C)c1ccc(C(=O)O)cc1
Canonical SMILES:
Cc1nn(c(c1)C)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C12H12N2O2/c1-8-7-9(2)14(13-8)11-5-3-10(4-6-11)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKey:
LXNGKWBJIIXNBD-UHFFFAOYSA-N

Cite this record

CBID:25262 http://www.chembase.cn/molecule-25262.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)benzoic acid
IUPAC Traditional name
4-(3,5-dimethylpyrazol-1-yl)benzoic acid
Synonyms
4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
4-(3,5-Dimethyl-pyrazol-1-yl)-benzoic acid
CAS Number
81282-82-8
MDL Number
MFCD03011525
PubChem SID
160988569
PubChem CID
693206

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.613561  H Acceptors
H Donor LogD (pH = 5.5) 1.0982133 
LogD (pH = 7.4) -0.67652065  Log P 1.9107313 
Molar Refractivity 61.4171 cm3 Polarizability 23.252348 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
162 - 164°C expand Show data source
Partition Coefficient
1.769 expand Show data source
Hydrophobicity(logP)
2.849 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
92% 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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