N-butyl-1-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C20H19ClF3N3OS — CID 59240495

IUPACN-butyl-1-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCCN(Cc1cccs1)C(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C20H19ClF3N3OS/c1-2-3-10-26(13-14-7-6-11-29-14)19(28)17-12-18(20(22,23)24)25-27(17)16-9-5-4-8-15(16)21/h4-9,11-12H,2-3,10,13H2,1H3
InChIKeyWPXQRDBOXUBODK-UHFFFAOYSA-N
MW441.91 g/mol
LogP6.05
Rot. Bonds7

About N-butyl-1-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-butyl-1-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59240495) has the molecular formula C20H19ClF3N3OS and a molecular weight of 441.91 g/mol. Its IUPAC name is N-butyl-1-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID59240495
Molecular FormulaC20H19ClF3N3OS
Molecular Weight441.91 g/mol
Exact Mass441.09
IUPAC NameN-butyl-1-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCCN(Cc1cccs1)C(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C20H19ClF3N3OS/c1-2-3-10-26(13-14-7-6-11-29-14)19(28)17-12-18(20(22,23)24)25-27(17)16-9-5-4-8-15(16)21/h4-9,11-12H,2-3,10,13H2,1H3
InChIKeyWPXQRDBOXUBODK-UHFFFAOYSA-N
XLogP6.05
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.91
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-butyl-1-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59240495) is N-butyl-1-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-butyl-1-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-butyl-1-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CCCCN(Cc1cccs1)C(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of N-butyl-1-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WPXQRDBOXUBODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3OS/c1-2-3-10-26(13-14-7-6-11-29-14)19(28)17-12-18(20(22,23)24)25-27(17)16-9-5-4-8-15(16)21/h4-9,11-12H,2-3,10,13H2,1H3.
What are the key properties of N-butyl-1-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-butyl-1-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 441.91 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59240495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).