Home > Compound List > Compound details
10250-64-3 molecular structure
click picture or here to close

1-methyl-3-phenyl-1H-pyrazole-5-carboxylic acid

ChemBase ID: 88029
Molecular Formular: C11H10N2O2
Molecular Mass: 202.2093
Monoisotopic Mass: 202.07422757
SMILES and InChIs

SMILES:
n1c(c2ccccc2)cc(n1C)C(=O)O
Canonical SMILES:
OC(=O)c1cc(nn1C)c1ccccc1
InChI:
InChI=1S/C11H10N2O2/c1-13-10(11(14)15)7-9(12-13)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15)
InChIKey:
RTBQZMPYPFQBHA-UHFFFAOYSA-N

Cite this record

CBID:88029 http://www.chembase.cn/molecule-88029.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-3-phenyl-1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
2-methyl-5-phenylpyrazole-3-carboxylic acid
Synonyms
1-methyl-3-phenyl-1H-pyrazole-5-carboxylic acid
5-Carboxy-1-methyl-3-phenyl-1H-pyrazole
1-Methyl-3-phenyl-1H-pyrazole-5-carboxylic acid 97%
1-methyl-3-phenyl-1{H}-pyrazole-5-carboxylic acid
CAS Number
10250-64-3
MDL Number
MFCD08271939
PubChem SID
162075069
PubChem CID
7537625

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2773244  H Acceptors
H Donor LogD (pH = 5.5) -0.19787404 
LogD (pH = 7.4) -1.4201623  Log P 2.0117655 
Molar Refractivity 66.8593 cm3 Polarizability 22.17779 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
185.5-187°C expand Show data source
Partition Coefficient
1.479 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle