4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide

C15H16F3N3O — CID 97089043

IUPAC4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide
SMILESC[C@@H](c1ccccc1)n1ccc(NC(=O)CCC(F)(F)F)n1
InChIInChI=1S/C15H16F3N3O/c1-11(12-5-3-2-4-6-12)21-10-8-13(20-21)19-14(22)7-9-15(16,17)18/h2-6,8,10-11H,7,9H2,1H3,(H,19,20,22)/t11-/m0/s1
InChIKeyAYFBYDRWPWSIOI-NSHDSACASA-N
MW311.31 g/mol
LogP3.77
Rot. Bonds5

About 4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide

4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide (PubChem CID 97089043) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide
PubChem CID97089043
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide
SMILESC[C@@H](c1ccccc1)n1ccc(NC(=O)CCC(F)(F)F)n1
InChIInChI=1S/C15H16F3N3O/c1-11(12-5-3-2-4-6-12)21-10-8-13(20-21)19-14(22)7-9-15(16,17)18/h2-6,8,10-11H,7,9H2,1H3,(H,19,20,22)/t11-/m0/s1
InChIKeyAYFBYDRWPWSIOI-NSHDSACASA-N
XLogP3.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-hydroxyphenyl)-N-[1-(1-phenylethyl)pyrazol-3-yl]acetamide
CID 71970163
3-[(2S)-oxolan-2-yl]-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]propanamide
CID 97225833
N-[2-oxo-2-[[1-(1-phenylethyl)pyrazol-3-yl]amino]ethyl]pyrrolidine-1-carboxamide
CID 146138024
2-(3-methyl-1,2-oxazol-5-yl)-N-[1-(1-phenylethyl)pyrazol-3-yl]acetamide
CID 166341323
2-methyl-N-[1-[(1R)-1-phenylethyl]pyrazol-3-yl]-1H-pyrrole-3-carboxamide
CID 97066125
N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide
CID 99850149
N-[1-oxo-1-[[1-(1-phenylethyl)pyrazol-3-yl]amino]propan-2-yl]cyclobutanecarboxamide
CID 71919085
1-[[(1R,2R)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[1-[(1R)-1-phenylethyl]pyrazol-3-yl]urea
CID 98874227
phenyl N-(1-propan-2-ylpyrazol-3-yl)carbamate
CID 59394412
(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid
CID 94831306
2-[(1-propan-2-ylpyrazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 114094335
2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid
CID 119230848

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide (CID 97089043) is 4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide is C[C@@H](c1ccccc1)n1ccc(NC(=O)CCC(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide?
The InChIKey is AYFBYDRWPWSIOI-NSHDSACASA-N. The full InChI is InChI=1S/C15H16F3N3O/c1-11(12-5-3-2-4-6-12)21-10-8-13(20-21)19-14(22)7-9-15(16,17)18/h2-6,8,10-11H,7,9H2,1H3,(H,19,20,22)/t11-/m0/s1.
What are the key properties of 4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide?
4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide has a molecular weight of 311.31 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide is sourced from PubChem (CID 97089043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).