1-(2-chlorophenyl)-N-(4-phenylbutan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C21H19ClF3N3O — CID 57458647

IUPAC1-(2-chlorophenyl)-N-(4-phenylbutan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C21H19ClF3N3O/c1-14(11-12-15-7-3-2-4-8-15)26-20(29)18-13-19(21(23,24)25)27-28(18)17-10-6-5-9-16(17)22/h2-10,13-14H,11-12H2,1H3,(H,26,29)
InChIKeyDPWYGLWAGMFJNK-UHFFFAOYSA-N
MW421.85 g/mol
LogP5.30
Rot. Bonds6

About 1-(2-chlorophenyl)-N-(4-phenylbutan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(2-chlorophenyl)-N-(4-phenylbutan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 57458647) has the molecular formula C21H19ClF3N3O and a molecular weight of 421.85 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-(4-phenylbutan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-(4-phenylbutan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID57458647
Molecular FormulaC21H19ClF3N3O
Molecular Weight421.85 g/mol
Exact Mass421.12
IUPAC Name1-(2-chlorophenyl)-N-(4-phenylbutan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C21H19ClF3N3O/c1-14(11-12-15-7-3-2-4-8-15)26-20(29)18-13-19(21(23,24)25)27-28(18)17-10-6-5-9-16(17)22/h2-10,13-14H,11-12H2,1H3,(H,26,29)
InChIKeyDPWYGLWAGMFJNK-UHFFFAOYSA-N
XLogP5.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.85
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-(4-phenylbutan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-(4-phenylbutan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 57458647) is 1-(2-chlorophenyl)-N-(4-phenylbutan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-(4-phenylbutan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-(4-phenylbutan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(CCc1ccccc1)NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-N-(4-phenylbutan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is DPWYGLWAGMFJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O/c1-14(11-12-15-7-3-2-4-8-15)26-20(29)18-13-19(21(23,24)25)27-28(18)17-10-6-5-9-16(17)22/h2-10,13-14H,11-12H2,1H3,(H,26,29).
What are the key properties of 1-(2-chlorophenyl)-N-(4-phenylbutan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(2-chlorophenyl)-N-(4-phenylbutan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 421.85 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-(4-phenylbutan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 57458647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).