5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide

C21H15ClF3N3OS — CID 70453190

IUPAC5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cs1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C21H15ClF3N3OS/c22-16-8-6-14(7-9-16)19-17(13-4-2-1-3-5-13)11-28(27-19)20(29)26-18-10-15(12-30-18)21(23,24)25/h1-10,12,17H,11H2,(H,26,29)
InChIKeyHXMJQRLGNGQHIL-UHFFFAOYSA-N
MW449.89 g/mol
LogP6.46
Rot. Bonds3

About 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide

5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 70453190) has the molecular formula C21H15ClF3N3OS and a molecular weight of 449.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID70453190
Molecular FormulaC21H15ClF3N3OS
Molecular Weight449.89 g/mol
Exact Mass449.06
IUPAC Name5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cs1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C21H15ClF3N3OS/c22-16-8-6-14(7-9-16)19-17(13-4-2-1-3-5-13)11-28(27-19)20(29)26-18-10-15(12-30-18)21(23,24)25/h1-10,12,17H,11H2,(H,26,29)
InChIKeyHXMJQRLGNGQHIL-UHFFFAOYSA-N
XLogP6.46
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide (CID 70453190) is 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1cc(C(F)(F)F)cs1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is HXMJQRLGNGQHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3OS/c22-16-8-6-14(7-9-16)19-17(13-4-2-1-3-5-13)11-28(27-19)20(29)26-18-10-15(12-30-18)21(23,24)25/h1-10,12,17H,11H2,(H,26,29).
What are the key properties of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 449.89 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)thiophen-2-yl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70453190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).