N-(3-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide

C12H12N4O4 — CID 747861

IUPACN-(3-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCOc1cccc(NC(=O)c2c([N+](=O)[O-])cnn2C)c1
InChIInChI=1S/C12H12N4O4/c1-15-11(10(7-13-15)16(18)19)12(17)14-8-4-3-5-9(6-8)20-2/h3-7H,1-2H3,(H,14,17)
InChIKeyACXXJAGOLQARMB-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.59
Rot. Bonds4

About N-(3-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide

N-(3-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 747861) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID747861
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC NameN-(3-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCOc1cccc(NC(=O)c2c([N+](=O)[O-])cnn2C)c1
InChIInChI=1S/C12H12N4O4/c1-15-11(10(7-13-15)16(18)19)12(17)14-8-4-3-5-9(6-8)20-2/h3-7H,1-2H3,(H,14,17)
InChIKeyACXXJAGOLQARMB-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-(3-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-methoxy-5-methylphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 690237
4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 703060
1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]-1H-pyrazole-3-carboxamide
CID 1001330
N-(4-methoxyphenyl)-4-(4-nitro-1H-pyrazol-1-yl)butanamide
CID 4916214
1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitro-1H-pyrazole-3-carboxamide
CID 5296155
3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 4221704
3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 5174948
4-bromo-N-(3-methoxyphenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 708257
1H-Pyrazole-5-carboxamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitro-
CID 832016
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitro-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 841484
N-(3-methoxyphenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 903366
1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide
CID 3115023

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 747861) is N-(3-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide is COc1cccc(NC(=O)c2c([N+](=O)[O-])cnn2C)c1.
What is the InChIKey of N-(3-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is ACXXJAGOLQARMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-15-11(10(7-13-15)16(18)19)12(17)14-8-4-3-5-9(6-8)20-2/h3-7H,1-2H3,(H,14,17).
What are the key properties of N-(3-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
N-(3-methoxyphenyl)-1-methyl-4-nitropyrazole-5-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-(3-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 747861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).