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33064-36-7 molecular structure
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1H-pyrazole-3-carboxamide

ChemBase ID: 53057
Molecular Formular: C4H5N3O
Molecular Mass: 111.102
Monoisotopic Mass: 111.0432618
SMILES and InChIs

SMILES:
n1c(cc[nH]1)C(=O)N
Canonical SMILES:
NC(=O)c1cc[nH]n1
InChI:
InChI=1S/C4H5N3O/c5-4(8)3-1-2-6-7-3/h1-2H,(H2,5,8)(H,6,7)
InChIKey:
BNYCHCAYYYRJSH-UHFFFAOYSA-N

Cite this record

CBID:53057 http://www.chembase.cn/molecule-53057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-pyrazole-3-carboxamide
1H-pyrazole-5-carboxamide
IUPAC Traditional name
1H-pyrazole-3-carboxamide
2H-pyrazole-3-carboxamide
Synonyms
1H-Pyrazole-3-carboxamide
Pyrazole-3-carboxamide
1H-pyrazole-5-carboxamide
CAS Number
33064-36-7
MDL Number
MFCD11036164
MFCD09835334
PubChem SID
162057820
PubChem CID
15239624

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.574353  H Acceptors
H Donor LogD (pH = 5.5) -0.48611802 
LogD (pH = 7.4) -0.48895487  Log P -0.48607957 
Molar Refractivity 28.4518 cm3 Polarizability 10.0599985 Å3
Polar Surface Area 71.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.14 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
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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