1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid

C12H8N4O4 — CID 107347122

IUPAC1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid
SMILESCc1cccc(C#N)c1-n1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C12H8N4O4/c1-7-3-2-4-8(5-13)11(7)15-6-9(16(19)20)10(14-15)12(17)18/h2-4,6H,1H3,(H,17,18)
InChIKeyHVOVXYVGMDXTLY-UHFFFAOYSA-N
MW272.22 g/mol
LogP1.66
Rot. Bonds3

About 1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid

1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid (PubChem CID 107347122) has the molecular formula C12H8N4O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid
PubChem CID107347122
Molecular FormulaC12H8N4O4
Molecular Weight272.22 g/mol
Exact Mass272.05
IUPAC Name1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid
SMILESCc1cccc(C#N)c1-n1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C12H8N4O4/c1-7-3-2-4-8(5-13)11(7)15-6-9(16(19)20)10(14-15)12(17)18/h2-4,6H,1H3,(H,17,18)
InChIKeyHVOVXYVGMDXTLY-UHFFFAOYSA-N
XLogP1.66
TPSA122.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347117
1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347024
1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid
CID 107346991
2-(3-amino-4-chloropyrazol-1-yl)-3-methylbenzonitrile
CID 107111617
5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63981948
1-imidazo[1,2-a]pyridin-5-yl-4-nitropyrazole-3-carboxylic acid
CID 107347057
4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573
1-(4-nitro-1-phenylpyrazol-3-yl)ethanone
CID 58234886
4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid
CID 107345520
1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid
CID 107347128
2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 107111691
2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
CID 107106376

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid (CID 107347122) is 1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid is Cc1cccc(C#N)c1-n1cc([N+](=O)[O-])c(C(=O)O)n1.
What is the InChIKey of 1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid?
The InChIKey is HVOVXYVGMDXTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4/c1-7-3-2-4-8(5-13)11(7)15-6-9(16(19)20)10(14-15)12(17)18/h2-4,6H,1H3,(H,17,18).
What are the key properties of 1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid?
1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid has a molecular weight of 272.22 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107347122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).