1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone

C14H13F3N2O — CID 134950669

IUPAC1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone
SMILESCC(=O)C1=NNC(C(F)(F)F)/C1=C\Cc1ccccc1
InChIInChI=1S/C14H13F3N2O/c1-9(20)12-11(13(19-18-12)14(15,16)17)8-7-10-5-3-2-4-6-10/h2-6,8,13,19H,7H2,1H3/b11-8-
InChIKeyOPBRIWXRQBOLCV-FLIBITNWSA-N
MW282.26 g/mol
LogP2.63
Rot. Bonds3

About 1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone

1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone (PubChem CID 134950669) has the molecular formula C14H13F3N2O and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone
PubChem CID134950669
Molecular FormulaC14H13F3N2O
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone
SMILESCC(=O)C1=NNC(C(F)(F)F)/C1=C\Cc1ccccc1
InChIInChI=1S/C14H13F3N2O/c1-9(20)12-11(13(19-18-12)14(15,16)17)8-7-10-5-3-2-4-6-10/h2-6,8,13,19H,7H2,1H3/b11-8-
InChIKeyOPBRIWXRQBOLCV-FLIBITNWSA-N
XLogP2.63
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone?
The IUPAC name of 1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone (CID 134950669) is 1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone?
The canonical SMILES for 1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone is CC(=O)C1=NNC(C(F)(F)F)/C1=C\Cc1ccccc1.
What is the InChIKey of 1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone?
The InChIKey is OPBRIWXRQBOLCV-FLIBITNWSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-9(20)12-11(13(19-18-12)14(15,16)17)8-7-10-5-3-2-4-6-10/h2-6,8,13,19H,7H2,1H3/b11-8-.
What are the key properties of 1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone?
1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone has a molecular weight of 282.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone is sourced from PubChem (CID 134950669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).