1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid

C13H12N4O5 — CID 19502099

IUPAC1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(NC(=O)Cn2ccc(C(=O)O)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O5/c1-8-2-3-9(11(6-8)17(21)22)14-12(18)7-16-5-4-10(15-16)13(19)20/h2-6H,7H2,1H3,(H,14,18)(H,19,20)
InChIKeyZBVGYOYCWWVVJZ-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.44
Rot. Bonds5

About 1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid

1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19502099) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is 1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19502099
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Name1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(NC(=O)Cn2ccc(C(=O)O)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O5/c1-8-2-3-9(11(6-8)17(21)22)14-12(18)7-16-5-4-10(15-16)13(19)20/h2-6H,7H2,1H3,(H,14,18)(H,19,20)
InChIKeyZBVGYOYCWWVVJZ-UHFFFAOYSA-N
XLogP1.44
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.44
H-Bond Donors ≤ 52
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

2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 19516200
N-(4-methyl-2-nitrophenyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 19555752
N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565838
N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522139
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 44824027
N-(4-methoxy-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522119
1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19270157
N-(4-methyl-2-propoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 87027283
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502091

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19502099) is 1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid is Cc1ccc(NC(=O)Cn2ccc(C(=O)O)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is ZBVGYOYCWWVVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-8-2-3-9(11(6-8)17(21)22)14-12(18)7-16-5-4-10(15-16)13(19)20/h2-6H,7H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 304.26 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19502099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).