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

C18H15ClF3N3OS — CID 55494520

IUPAC1-(4-chlorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(Cc1cccs1)C(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H15ClF3N3OS/c1-2-24(11-14-4-3-9-27-14)17(26)15-10-23-25(16(15)18(20,21)22)13-7-5-12(19)6-8-13/h3-10H,2,11H2,1H3
InChIKeyQYACSOZMTMWBFV-UHFFFAOYSA-N
MW413.85 g/mol
LogP5.27
Rot. Bonds5

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

1-(4-chlorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 55494520) has the molecular formula C18H15ClF3N3OS and a molecular weight of 413.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID55494520
Molecular FormulaC18H15ClF3N3OS
Molecular Weight413.85 g/mol
Exact Mass413.06
IUPAC Name1-(4-chlorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(Cc1cccs1)C(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H15ClF3N3OS/c1-2-24(11-14-4-3-9-27-14)17(26)15-10-23-25(16(15)18(20,21)22)13-7-5-12(19)6-8-13/h3-10H,2,11H2,1H3
InChIKeyQYACSOZMTMWBFV-UHFFFAOYSA-N
XLogP5.27
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.85
LogP ≤ 55.27
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-ethyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 55494520) is 1-(4-chlorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CCN(Cc1cccs1)C(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QYACSOZMTMWBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3OS/c1-2-24(11-14-4-3-9-27-14)17(26)15-10-23-25(16(15)18(20,21)22)13-7-5-12(19)6-8-13/h3-10H,2,11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 413.85 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55494520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).