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4598-86-1 molecular structure
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1-methyl-4-nitro-1H-pyrazole-3-carboxylic acid

ChemBase ID: 13822
Molecular Formular: C5H5N3O4
Molecular Mass: 171.1109
Monoisotopic Mass: 171.02800566
SMILES and InChIs

SMILES:
c1(c(nn(c1)C)C(=O)O)[N+](=O)[O-]
Canonical SMILES:
Cn1nc(c(c1)[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C5H5N3O4/c1-7-2-3(8(11)12)4(6-7)5(9)10/h2H,1H3,(H,9,10)
InChIKey:
OMMBYRSUPXNTEK-UHFFFAOYSA-N

Cite this record

CBID:13822 http://www.chembase.cn/molecule-13822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-nitro-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
1-methyl-4-nitropyrazole-3-carboxylic acid
Synonyms
1-Methyl-4-nitro-1H-pyrazole-3-carboxylic acid
CAS Number
4598-86-1
MDL Number
MFCD00464004
PubChem SID
160977129
PubChem CID
535976

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 535976 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4305599  H Acceptors
H Donor LogD (pH = 5.5) -1.6738117 
LogD (pH = 7.4) -3.010466  Log P 0.3845233 
Molar Refractivity 49.1703 cm3 Polarizability 13.457647 Å3
Polar Surface Area 100.94 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
Hydrophobicity(logP)
-0.29 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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