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

C17H13ClF3N3OS — CID 91184559

IUPAC1-(4-chlorophenyl)-N-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCc1cccs1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H13ClF3N3OS/c18-11-3-5-12(6-4-11)24-15(17(19,20)21)14(10-23-24)16(25)22-8-7-13-2-1-9-26-13/h1-6,9-10H,7-8H2,(H,22,25)
InChIKeyYEYOAMIIXZWEDG-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.58
Rot. Bonds5

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

1-(4-chlorophenyl)-N-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 91184559) has the molecular formula C17H13ClF3N3OS and a molecular weight of 399.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID91184559
Molecular FormulaC17H13ClF3N3OS
Molecular Weight399.83 g/mol
Exact Mass399.04
IUPAC Name1-(4-chlorophenyl)-N-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCc1cccs1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H13ClF3N3OS/c18-11-3-5-12(6-4-11)24-15(17(19,20)21)14(10-23-24)16(25)22-8-7-13-2-1-9-26-13/h1-6,9-10H,7-8H2,(H,22,25)
InChIKeyYEYOAMIIXZWEDG-UHFFFAOYSA-N
XLogP4.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 91184559) is 1-(4-chlorophenyl)-N-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCc1cccs1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is YEYOAMIIXZWEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3OS/c18-11-3-5-12(6-4-11)24-15(17(19,20)21)14(10-23-24)16(25)22-8-7-13-2-1-9-26-13/h1-6,9-10H,7-8H2,(H,22,25).
What are the key properties of 1-(4-chlorophenyl)-N-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 399.83 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 91184559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).