1-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)pyrazole-3-carboxamide

C17H18N6O3 — CID 164621291

IUPAC1-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)pyrazole-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2ccn(Cn3cc([N+](=O)[O-])cn3)n2)cc1
InChIInChI=1S/C17H18N6O3/c1-12(2)13-3-5-14(6-4-13)19-17(24)16-7-8-21(20-16)11-22-10-15(9-18-22)23(25)26/h3-10,12H,11H2,1-2H3,(H,19,24)
InChIKeyXCMLTQDSEDWCIW-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.87
Rot. Bonds6

About 1-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)pyrazole-3-carboxamide

1-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)pyrazole-3-carboxamide (PubChem CID 164621291) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 1-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)pyrazole-3-carboxamide
PubChem CID164621291
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name1-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)pyrazole-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2ccn(Cn3cc([N+](=O)[O-])cn3)n2)cc1
InChIInChI=1S/C17H18N6O3/c1-12(2)13-3-5-14(6-4-13)19-17(24)16-7-8-21(20-16)11-22-10-15(9-18-22)23(25)26/h3-10,12H,11H2,1-2H3,(H,19,24)
InChIKeyXCMLTQDSEDWCIW-UHFFFAOYSA-N
XLogP2.87
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.87
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 1-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)pyrazole-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 1-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)pyrazole-3-carboxamide (CID 164621291) is 1-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)pyrazole-3-carboxamide is CC(C)c1ccc(NC(=O)c2ccn(Cn3cc([N+](=O)[O-])cn3)n2)cc1.
What is the InChIKey of 1-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)pyrazole-3-carboxamide?
The InChIKey is XCMLTQDSEDWCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-12(2)13-3-5-14(6-4-13)19-17(24)16-7-8-21(20-16)11-22-10-15(9-18-22)23(25)26/h3-10,12H,11H2,1-2H3,(H,19,24).
What are the key properties of 1-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)pyrazole-3-carboxamide?
1-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)pyrazole-3-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 164621291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).