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

C28H25N3O2 — CID 58096067

IUPAC(3S)-1-[3-phenyl-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
SMILESC[C@@H](CC(=O)c1cc(C2=NOC(c3ccccc3)C2)cc(-c2ccccc2)c1)C1=NN=CC1
InChIInChI=1S/C28H25N3O2/c1-19(25-12-13-29-30-25)14-27(32)24-16-22(20-8-4-2-5-9-20)15-23(17-24)26-18-28(33-31-26)21-10-6-3-7-11-21/h2-11,13,15-17,19,28H,12,14,18H2,1H3/t19-,28?/m0/s1
InChIKeyMDZAYNNMCQOUHD-ZAFBDEJNSA-N
MW435.53 g/mol
LogP6.26
Rot. Bonds7

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

(3S)-1-[3-phenyl-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one (PubChem CID 58096067) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (3S)-1-[3-phenyl-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-phenyl-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
PubChem CID58096067
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC Name(3S)-1-[3-phenyl-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
SMILESC[C@@H](CC(=O)c1cc(C2=NOC(c3ccccc3)C2)cc(-c2ccccc2)c1)C1=NN=CC1
InChIInChI=1S/C28H25N3O2/c1-19(25-12-13-29-30-25)14-27(32)24-16-22(20-8-4-2-5-9-20)15-23(17-24)26-18-28(33-31-26)21-10-6-3-7-11-21/h2-11,13,15-17,19,28H,12,14,18H2,1H3/t19-,28?/m0/s1
InChIKeyMDZAYNNMCQOUHD-ZAFBDEJNSA-N
XLogP6.26
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(4S)-3-methyl-5-phenyl-4,5-dihydroisoxazol-4-yl]-phenyl-methanone; [(5R)-3-methyl-4-phenyl-4,5-dihydroisoxazol-5-yl]-phenyl-methanone
CID 16075525
Acetophenone, 2'-(3,5-diphenyl-2-isoxazolin-5-yl)-
CID 613689
(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
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
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, O-Benzyloxime
CID 9601283
(2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone
CID 53466602
(5E)-4-methyl-1-phenyl-5-phenylmethoxyiminopentan-1-one
CID 134997848
Methanone, (4,5-dihydro-3,5-diphenyl-4-isoxazolyl)phenyl-
CID 570132

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-phenyl-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-phenyl-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one (CID 58096067) is (3S)-1-[3-phenyl-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-phenyl-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-phenyl-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one is C[C@@H](CC(=O)c1cc(C2=NOC(c3ccccc3)C2)cc(-c2ccccc2)c1)C1=NN=CC1.
What is the InChIKey of (3S)-1-[3-phenyl-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one?
The InChIKey is MDZAYNNMCQOUHD-ZAFBDEJNSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-19(25-12-13-29-30-25)14-27(32)24-16-22(20-8-4-2-5-9-20)15-23(17-24)26-18-28(33-31-26)21-10-6-3-7-11-21/h2-11,13,15-17,19,28H,12,14,18H2,1H3/t19-,28?/m0/s1.
What are the key properties of (3S)-1-[3-phenyl-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one?
(3S)-1-[3-phenyl-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 435.53 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-phenyl-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 58096067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).