(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one

C29H26FN3O2 — CID 58095940

IUPAC(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@H](C)C3=NN=CC3)cc(C3=NOC(c4ccccc4)C3)c2)c(F)c1
InChIInChI=1S/C29H26FN3O2/c1-18-8-9-24(25(30)12-18)21-14-22(27-17-29(35-33-27)20-6-4-3-5-7-20)16-23(15-21)28(34)13-19(2)26-10-11-31-32-26/h3-9,11-12,14-16,19,29H,10,13,17H2,1-2H3/t19-,29?/m0/s1
InChIKeyZWTJDLXJJGBAEC-KCHZNAQISA-N
MW467.54 g/mol
LogP6.71
Rot. Bonds7

About (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one

(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one (PubChem CID 58095940) has the molecular formula C29H26FN3O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
PubChem CID58095940
Molecular FormulaC29H26FN3O2
Molecular Weight467.54 g/mol
Exact Mass467.20
IUPAC Name(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@H](C)C3=NN=CC3)cc(C3=NOC(c4ccccc4)C3)c2)c(F)c1
InChIInChI=1S/C29H26FN3O2/c1-18-8-9-24(25(30)12-18)21-14-22(27-17-29(35-33-27)20-6-4-3-5-7-20)16-23(15-21)28(34)13-19(2)26-10-11-31-32-26/h3-9,11-12,14-16,19,29H,10,13,17H2,1-2H3/t19-,29?/m0/s1
InChIKeyZWTJDLXJJGBAEC-KCHZNAQISA-N
XLogP6.71
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[5-(3-Fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile
CID 58095959
1-[3-(2-Fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone
CID 58095972
2-[3-[5-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile
CID 58095996
(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
CID 58096030
2-[3-[5-(2-Fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile
CID 58096171
1-[3-(2-Fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one
CID 58096196
1-[3-(2-Fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one
CID 58096198
4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde
CID 88415515
1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one
CID 118476321
(4-Fluorophenyl)-[4-(hydroxyiminomethyl)-2-(phenylmethoxymethyl)phenyl]methanone
CID 141064537
(4-Fluorophenyl)-[2-(hydroxymethyl)-4-(phenylmethoxyiminomethyl)phenyl]methanone
CID 141592407
4-[[[3-(3,5-Difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde
CID 173339661

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one?
The IUPAC name of (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one (CID 58095940) is (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one.
What is the SMILES notation for (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one?
The canonical SMILES for (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one is Cc1ccc(-c2cc(C(=O)C[C@H](C)C3=NN=CC3)cc(C3=NOC(c4ccccc4)C3)c2)c(F)c1.
What is the InChIKey of (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one?
The InChIKey is ZWTJDLXJJGBAEC-KCHZNAQISA-N. The full InChI is InChI=1S/C29H26FN3O2/c1-18-8-9-24(25(30)12-18)21-14-22(27-17-29(35-33-27)20-6-4-3-5-7-20)16-23(15-21)28(34)13-19(2)26-10-11-31-32-26/h3-9,11-12,14-16,19,29H,10,13,17H2,1-2H3/t19-,29?/m0/s1.
What are the key properties of (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one?
(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one has a molecular weight of 467.54 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one is sourced from PubChem (CID 58095940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).