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1238343-38-8 molecular structure
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3-amino-4-phenyl-1H-pyrazole-5-carboxylic acid

ChemBase ID: 114955
Molecular Formular: C10H9N3O2
Molecular Mass: 203.19736
Monoisotopic Mass: 203.06947654
SMILES and InChIs

SMILES:
c1(c(c(n[nH]1)N)c1ccccc1)C(=O)O
Canonical SMILES:
Nc1n[nH]c(c1c1ccccc1)C(=O)O
InChI:
InChI=1S/C10H9N3O2/c11-9-7(6-4-2-1-3-5-6)8(10(14)15)12-13-9/h1-5H,(H,14,15)(H3,11,12,13)
InChIKey:
NSSYNYUJSLLDSU-UHFFFAOYSA-N

Cite this record

CBID:114955 http://www.chembase.cn/molecule-114955.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-4-phenyl-1H-pyrazole-5-carboxylic acid
5-amino-4-phenyl-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
5-amino-4-phenyl-2H-pyrazole-3-carboxylic acid
5-amino-4-phenyl-1H-pyrazole-3-carboxylic acid
Synonyms
3-amino-4-phenyl-1H-pyrazole-5-carboxylic acid
5-amino-4-phenyl-1H-pyrazole-3-carboxylic acid
CAS Number
1238343-38-8
MDL Number
MFCD13188573
MFCD13704717
PubChem SID
162100065
PubChem CID
45496301

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2411323  H Acceptors
H Donor LogD (pH = 5.5) -0.41347808 
LogD (pH = 7.4) -2.0040536  Log P 1.2284535 
Molar Refractivity 55.7195 cm3 Polarizability 21.557028 Å3
Polar Surface Area 92.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
269 - 271°C expand Show data source
Partition Coefficient
1.829 expand Show data source
Hydrophobicity(logP)
0.973 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

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