2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide

C12H12N4O3 — CID 16953136

IUPAC2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)n(C)n1
InChIInChI=1S/C12H12N4O3/c1-8-6-11(15(2)14-8)12(17)13-9-4-3-5-10(7-9)16(18)19/h3-7H,1-2H3,(H,13,17)
InChIKeyKMWHXIXPQDBTBJ-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.89
Rot. Bonds3

About 2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide

2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 16953136) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
PubChem CID16953136
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)n(C)n1
InChIInChI=1S/C12H12N4O3/c1-8-6-11(15(2)14-8)12(17)13-9-4-3-5-10(7-9)16(18)19/h3-7H,1-2H3,(H,13,17)
InChIKeyKMWHXIXPQDBTBJ-UHFFFAOYSA-N
XLogP1.89
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.89
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

N-(3-acetylphenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 61059268
2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19481322
N-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
CID 175497568
N-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 114293272
2-ethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 19578896
N-(3,4-dimethylphenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685886
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
4-amino-6-methyl-N-(3-nitrophenyl)pyridine-3-carboxamide
CID 81235880
2,5-dimethyl-N-(3-nitrophenyl)thiophene-3-carboxamide
CID 16960210
5-(4-chlorophenyl)-N-(3-nitrophenyl)-1,2-oxazole-3-carboxamide
CID 31776990
N-(3-nitrophenyl)pyrimidine-4-carboxamide
CID 140508331
4-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzenesulfonyl chloride
CID 66128613

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide (CID 16953136) is 2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)n(C)n1.
What is the InChIKey of 2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is KMWHXIXPQDBTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-8-6-11(15(2)14-8)12(17)13-9-4-3-5-10(7-9)16(18)19/h3-7H,1-2H3,(H,13,17).
What are the key properties of 2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide?
2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 260.25 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 16953136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).