1-phenyl-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C21H14F3N3OS — CID 2336045

IUPAC1-phenyl-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C21H14F3N3OS/c22-21(23,24)14-8-10-15(11-9-14)25-20(28)17-13-27(16-5-2-1-3-6-16)26-19(17)18-7-4-12-29-18/h1-13H,(H,25,28)
InChIKeyACXLIXCKSHYOAG-UHFFFAOYSA-N
MW413.42 g/mol
LogP5.87
Rot. Bonds4

About 1-phenyl-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

1-phenyl-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 2336045) has the molecular formula C21H14F3N3OS and a molecular weight of 413.42 g/mol. Its IUPAC name is 1-phenyl-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-phenyl-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID2336045
Molecular FormulaC21H14F3N3OS
Molecular Weight413.42 g/mol
Exact Mass413.08
IUPAC Name1-phenyl-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C21H14F3N3OS/c22-21(23,24)14-8-10-15(11-9-14)25-20(28)17-13-27(16-5-2-1-3-6-16)26-19(17)18-7-4-12-29-18/h1-13H,(H,25,28)
InChIKeyACXLIXCKSHYOAG-UHFFFAOYSA-N
XLogP5.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.42
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-phenyl-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 2336045) is 1-phenyl-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-phenyl-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-phenyl-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of 1-phenyl-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is ACXLIXCKSHYOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3OS/c22-21(23,24)14-8-10-15(11-9-14)25-20(28)17-13-27(16-5-2-1-3-6-16)26-19(17)18-7-4-12-29-18/h1-13H,(H,25,28).
What are the key properties of 1-phenyl-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
1-phenyl-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 413.42 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 2336045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).