1-(2-chlorophenyl)-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C20H17ClF3N3O — CID 57458646

IUPAC1-(2-chlorophenyl)-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCC(NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C20H17ClF3N3O/c1-2-15(13-8-4-3-5-9-13)25-19(28)17-12-18(20(22,23)24)26-27(17)16-11-7-6-10-14(16)21/h3-12,15H,2H2,1H3,(H,25,28)
InChIKeyJEWBOCBRJOPRME-UHFFFAOYSA-N
MW407.82 g/mol
LogP5.43
Rot. Bonds5

About 1-(2-chlorophenyl)-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(2-chlorophenyl)-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 57458646) has the molecular formula C20H17ClF3N3O and a molecular weight of 407.82 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID57458646
Molecular FormulaC20H17ClF3N3O
Molecular Weight407.82 g/mol
Exact Mass407.10
IUPAC Name1-(2-chlorophenyl)-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCC(NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C20H17ClF3N3O/c1-2-15(13-8-4-3-5-9-13)25-19(28)17-12-18(20(22,23)24)26-27(17)16-11-7-6-10-14(16)21/h3-12,15H,2H2,1H3,(H,25,28)
InChIKeyJEWBOCBRJOPRME-UHFFFAOYSA-N
XLogP5.43
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 55.43
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-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 57458646) is 1-(2-chlorophenyl)-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CCC(NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl)c1ccccc1.
What is the InChIKey of 1-(2-chlorophenyl)-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is JEWBOCBRJOPRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O/c1-2-15(13-8-4-3-5-9-13)25-19(28)17-12-18(20(22,23)24)26-27(17)16-11-7-6-10-14(16)21/h3-12,15H,2H2,1H3,(H,25,28).
What are the key properties of 1-(2-chlorophenyl)-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(2-chlorophenyl)-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 407.82 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 57458646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).