1-(4-chlorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C17H13ClF3N3OS — CID 38562391

IUPAC1-(4-chlorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(Cc1cccs1)C(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H13ClF3N3OS/c1-23(10-13-3-2-8-26-13)16(25)14-9-22-24(15(14)17(19,20)21)12-6-4-11(18)5-7-12/h2-9H,10H2,1H3
InChIKeyCDYKOQAVGLSXAU-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.88
Rot. Bonds4

About 1-(4-chlorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 38562391) has the molecular formula C17H13ClF3N3OS and a molecular weight of 399.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID38562391
Molecular FormulaC17H13ClF3N3OS
Molecular Weight399.83 g/mol
Exact Mass399.04
IUPAC Name1-(4-chlorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(Cc1cccs1)C(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H13ClF3N3OS/c1-23(10-13-3-2-8-26-13)16(25)14-9-22-24(15(14)17(19,20)21)12-6-4-11(18)5-7-12/h2-9H,10H2,1H3
InChIKeyCDYKOQAVGLSXAU-UHFFFAOYSA-N
XLogP4.88
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 38562391) is 1-(4-chlorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CN(Cc1cccs1)C(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is CDYKOQAVGLSXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3OS/c1-23(10-13-3-2-8-26-13)16(25)14-9-22-24(15(14)17(19,20)21)12-6-4-11(18)5-7-12/h2-9H,10H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 399.83 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 38562391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).