methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate

C13H12N4O5 — CID 748650

IUPACmethyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1
InChIInChI=1S/C13H12N4O5/c1-16-11(10(7-14-16)17(20)21)12(18)15-9-5-3-8(4-6-9)13(19)22-2/h3-7H,1-2H3,(H,15,18)
InChIKeyNXABTSZNHJFTMJ-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.37
Rot. Bonds4

About methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate

methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate (PubChem CID 748650) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate
PubChem CID748650
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Namemethyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1
InChIInChI=1S/C13H12N4O5/c1-16-11(10(7-14-16)17(20)21)12(18)15-9-5-3-8(4-6-9)13(19)22-2/h3-7H,1-2H3,(H,15,18)
InChIKeyNXABTSZNHJFTMJ-UHFFFAOYSA-N
XLogP1.37
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate 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-(4-ethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478340
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
CID 4633777
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide
CID 19579467
dimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19478345
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxylate
CID 19342342
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide
CID 19580199
N-[1-(ethoxymethyl)pyrazol-4-yl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478554
1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide
CID 752895
4-chloro-1-methyl-N-(4-nitrophenyl)pyrazole-5-carboxamide
CID 19475780
N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478348

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate (CID 748650) is methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1.
What is the InChIKey of methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate?
The InChIKey is NXABTSZNHJFTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-16-11(10(7-14-16)17(20)21)12(18)15-9-5-3-8(4-6-9)13(19)22-2/h3-7H,1-2H3,(H,15,18).
What are the key properties of methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate?
methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate has a molecular weight of 304.26 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 748650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).