1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid

C12H11N3O4 — CID 62098951

IUPAC1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid
SMILESCc1cc(-n2ccc(C(=O)O)n2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H11N3O4/c1-7-5-10(11(15(18)19)6-8(7)2)14-4-3-9(13-14)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyNGXKDOVXIZTNJM-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.10
Rot. Bonds3

About 1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid

1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid (PubChem CID 62098951) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid
PubChem CID62098951
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid
SMILESCc1cc(-n2ccc(C(=O)O)n2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H11N3O4/c1-7-5-10(11(15(18)19)6-8(7)2)14-4-3-9(13-14)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyNGXKDOVXIZTNJM-UHFFFAOYSA-N
XLogP2.10
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid
CID 82864853
1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpyrazole
CID 103594399
1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid
CID 115509879
1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 28974076
1-(5-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 28973980
1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid
CID 81312471
1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 64781574
1-(4-bromo-2-nitrophenyl)pyrazole-3-carboxamide
CID 64781002
1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421492
1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid
CID 107931930
4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid
CID 55107664
1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid
CID 43363604

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid (CID 62098951) is 1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid is Cc1cc(-n2ccc(C(=O)O)n2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid?
The InChIKey is NGXKDOVXIZTNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-7-5-10(11(15(18)19)6-8(7)2)14-4-3-9(13-14)12(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid?
1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 62098951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).