1-(2-chlorophenyl)-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C19H15ClF3N3O — CID 57458644

IUPAC1-(2-chlorophenyl)-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C19H15ClF3N3O/c1-12(13-7-3-2-4-8-13)24-18(27)16-11-17(19(21,22)23)25-26(16)15-10-6-5-9-14(15)20/h2-12H,1H3,(H,24,27)/t12-/m0/s1
InChIKeyGVQFXULZGJWFDE-LBPRGKRZSA-N
MW393.80 g/mol
LogP5.04
Rot. Bonds4

About 1-(2-chlorophenyl)-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(2-chlorophenyl)-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 57458644) has the molecular formula C19H15ClF3N3O and a molecular weight of 393.80 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID57458644
Molecular FormulaC19H15ClF3N3O
Molecular Weight393.80 g/mol
Exact Mass393.09
IUPAC Name1-(2-chlorophenyl)-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C19H15ClF3N3O/c1-12(13-7-3-2-4-8-13)24-18(27)16-11-17(19(21,22)23)25-26(16)15-10-6-5-9-14(15)20/h2-12H,1H3,(H,24,27)/t12-/m0/s1
InChIKeyGVQFXULZGJWFDE-LBPRGKRZSA-N
XLogP5.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.80
LogP ≤ 55.04
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-[(1S)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 57458644) is 1-(2-chlorophenyl)-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is C[C@H](NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl)c1ccccc1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is GVQFXULZGJWFDE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15ClF3N3O/c1-12(13-7-3-2-4-8-13)24-18(27)16-11-17(19(21,22)23)25-26(16)15-10-6-5-9-14(15)20/h2-12H,1H3,(H,24,27)/t12-/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(2-chlorophenyl)-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 393.80 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 57458644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).