3-(3,4-dimethylphenyl)-5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazole;(E)-1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one

C34H32F2N2O — CID 159618702

IUPAC3-(3,4-dimethylphenyl)-5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazole;(E)-1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1C.Cc1ccc(C2=NNC(c3cccc(F)c3)C2)cc1C
InChIInChI=1S/C17H17FN2.C17H15FO/c1-11-6-7-14(8-12(11)2)17-10-16(19-20-17)13-4-3-5-15(18)9-13;1-12-6-8-15(10-13(12)2)17(19)9-7-14-4-3-5-16(18)11-14/h3-9,16,19H,10H2,1-2H3;3-11H,1-2H3/b;9-7+
InChIKeyMNPQBOVUZNEOCX-FXDYKFNQSA-N
MW522.64 g/mol
LogP8.22
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazole;(E)-1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one

3-(3,4-dimethylphenyl)-5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazole;(E)-1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 159618702) has the molecular formula C34H32F2N2O and a molecular weight of 522.64 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazole;(E)-1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazole;(E)-1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
PubChem CID159618702
Molecular FormulaC34H32F2N2O
Molecular Weight522.64 g/mol
Exact Mass522.25
IUPAC Name3-(3,4-dimethylphenyl)-5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazole;(E)-1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1C.Cc1ccc(C2=NNC(c3cccc(F)c3)C2)cc1C
InChIInChI=1S/C17H17FN2.C17H15FO/c1-11-6-7-14(8-12(11)2)17-10-16(19-20-17)13-4-3-5-15(18)9-13;1-12-6-8-15(10-13(12)2)17(19)9-7-14-4-3-5-16(18)11-14/h3-9,16,19H,10H2,1-2H3;3-11H,1-2H3/b;9-7+
InChIKeyMNPQBOVUZNEOCX-FXDYKFNQSA-N
XLogP8.22
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

phenanthren-9-yl-(4-phenyl-4,5-dihydro-1H-pyrazol-3-yl)methanone
CID 2728997
naphthalen-2-yl-(4-phenyl-4,5-dihydro-1H-pyrazol-3-yl)methanone
CID 2817506
4-fluoro-N'-[1-(2-naphthyl)ethylidene]benzohydrazide
CID 5331761
2-fluoro-N-[(E)-1-naphthalen-2-ylethylideneamino]benzamide
CID 5335699
(4-anthracen-9-yl-4,5-dihydro-1H-pyrazol-3-yl)-phenanthren-3-ylmethanone
CID 2728990
phenanthren-9-yl-(4-phenanthren-9-yl-4,5-dihydro-1H-pyrazol-3-yl)methanone
CID 2728998
4-Fluoro-N'-[(1Z)-1-(naphthalen-2-YL)ethylidene]benzohydrazide
CID 5402757
3-fluoro-N-(1-naphthalen-2-ylethylideneamino)benzamide
CID 679080
4-fluoro-N-(1-naphthalen-2-ylethylideneamino)benzamide
CID 761456
2-fluoro-N-(1-naphthalen-2-ylethylideneamino)benzamide
CID 872879
3-fluoro-N'-[(1Z)-1-(naphthalen-2-yl)ethylidene]benzohydrazide
CID 5391555
N-((1E)-2-(2-naphthyl)-1-azaprop-1-enyl)(3-fluorophenyl)carboxamide
CID 9615591

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazole;(E)-1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazole;(E)-1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one (CID 159618702) is 3-(3,4-dimethylphenyl)-5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazole;(E)-1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazole;(E)-1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazole;(E)-1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1C.Cc1ccc(C2=NNC(c3cccc(F)c3)C2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazole;(E)-1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one?
The InChIKey is MNPQBOVUZNEOCX-FXDYKFNQSA-N. The full InChI is InChI=1S/C17H17FN2.C17H15FO/c1-11-6-7-14(8-12(11)2)17-10-16(19-20-17)13-4-3-5-15(18)9-13;1-12-6-8-15(10-13(12)2)17(19)9-7-14-4-3-5-16(18)11-14/h3-9,16,19H,10H2,1-2H3;3-11H,1-2H3/b;9-7+.
What are the key properties of 3-(3,4-dimethylphenyl)-5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazole;(E)-1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one?
3-(3,4-dimethylphenyl)-5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazole;(E)-1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 522.64 g/mol, XLogP of 8.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazole;(E)-1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 159618702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).