N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide

C12H12N4O4 — CID 623858

IUPACN-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2nn(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H12N4O4/c1-15-7-10(16(18)19)11(14-15)12(17)13-8-3-5-9(20-2)6-4-8/h3-7H,1-2H3,(H,13,17)
InChIKeyQIQOIQCLZYRGCT-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.59
Rot. Bonds4

About N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide

N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 623858) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID623858
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC NameN-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2nn(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H12N4O4/c1-15-7-10(16(18)19)11(14-15)12(17)13-8-3-5-9(20-2)6-4-8/h3-7H,1-2H3,(H,13,17)
InChIKeyQIQOIQCLZYRGCT-UHFFFAOYSA-N
XLogP1.59
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.59
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'}

Analyze N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide (CID 623858) is N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide is COc1ccc(NC(=O)c2nn(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is QIQOIQCLZYRGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-15-7-10(16(18)19)11(14-15)12(17)13-8-3-5-9(20-2)6-4-8/h3-7H,1-2H3,(H,13,17).
What are the key properties of N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide?
N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 276.25 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 623858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).