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956204-54-9 molecular structure
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2-(3-methyl-4-nitro-1H-pyrazol-1-yl)acetic acid

ChemBase ID: 33660
Molecular Formular: C6H7N3O4
Molecular Mass: 185.13748
Monoisotopic Mass: 185.04365572
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])c(nn(c1)CC(=O)O)C
Canonical SMILES:
OC(=O)Cn1nc(c(c1)[N+](=O)[O-])C
InChI:
InChI=1S/C6H7N3O4/c1-4-5(9(12)13)2-8(7-4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
InChIKey:
XIXBNMMGKJHUJH-UHFFFAOYSA-N

Cite this record

CBID:33660 http://www.chembase.cn/molecule-33660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methyl-4-nitro-1H-pyrazol-1-yl)acetic acid
IUPAC Traditional name
(3-methyl-4-nitropyrazol-1-yl)acetic acid
Synonyms
2-(3-methyl-4-nitro-1H-pyrazol-1-yl)acetic acid
(3-Methyl-4-nitro-1H-pyrazol-1-yl)acetic acid
CAS Number
956204-54-9
MDL Number
MFCD04967123
PubChem SID
160996967
PubChem CID
4715185

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6257339  H Acceptors
H Donor LogD (pH = 5.5) -2.685997 
LogD (pH = 7.4) -3.5431976  Log P -0.04955646 
Molar Refractivity 51.958 cm3 Polarizability 15.256504 Å3
Polar Surface Area 98.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.0080 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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