4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

C13H10ClF3N4O3 — CID 19267883

IUPAC4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClF3N4O3/c1-6-3-4-7(8(5-6)21(23)24)18-12(22)10-9(14)11(13(15,16)17)20(2)19-10/h3-5H,1-2H3,(H,18,22)
InChIKeySJGCBQXNWMOIQD-UHFFFAOYSA-N
MW362.70 g/mol
LogP3.56
Rot. Bonds3

About 4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19267883) has the molecular formula C13H10ClF3N4O3 and a molecular weight of 362.70 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19267883
Molecular FormulaC13H10ClF3N4O3
Molecular Weight362.70 g/mol
Exact Mass362.04
IUPAC Name4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClF3N4O3/c1-6-3-4-7(8(5-6)21(23)24)18-12(22)10-9(14)11(13(15,16)17)20(2)19-10/h3-5H,1-2H3,(H,18,22)
InChIKeySJGCBQXNWMOIQD-UHFFFAOYSA-N
XLogP3.56
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.70
LogP ≤ 53.56
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'}

Analyze 4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)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 4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19267883) is 4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is Cc1ccc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is SJGCBQXNWMOIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O3/c1-6-3-4-7(8(5-6)21(23)24)18-12(22)10-9(14)11(13(15,16)17)20(2)19-10/h3-5H,1-2H3,(H,18,22).
What are the key properties of 4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 362.70 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19267883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).