1-[4-[2-(3,4-dimethyl-1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-4-(4-ethyl-5-phenyl-4H-pyrazol-3-yl)butan-2-one

C28H29N3O3 — CID 153268944

IUPAC1-[4-[2-(3,4-dimethyl-1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-4-(4-ethyl-5-phenyl-4H-pyrazol-3-yl)butan-2-one
SMILESCCC1C(CCC(=O)Cc2ccc(CC(=O)c3onc(C)c3C)cc2)=NN=C1c1ccccc1
InChIInChI=1S/C28H29N3O3/c1-4-24-25(29-30-27(24)22-8-6-5-7-9-22)15-14-23(32)16-20-10-12-21(13-11-20)17-26(33)28-18(2)19(3)31-34-28/h5-13,24H,4,14-17H2,1-3H3
InChIKeyWWSXNVBYCQSNRV-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.49
Rot. Bonds10

About 1-[4-[2-(3,4-dimethyl-1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-4-(4-ethyl-5-phenyl-4H-pyrazol-3-yl)butan-2-one

1-[4-[2-(3,4-dimethyl-1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-4-(4-ethyl-5-phenyl-4H-pyrazol-3-yl)butan-2-one (PubChem CID 153268944) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethyl-1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-4-(4-ethyl-5-phenyl-4H-pyrazol-3-yl)butan-2-one.

Molecular Properties

Compound Name1-[4-[2-(3,4-dimethyl-1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-4-(4-ethyl-5-phenyl-4H-pyrazol-3-yl)butan-2-one
PubChem CID153268944
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name1-[4-[2-(3,4-dimethyl-1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-4-(4-ethyl-5-phenyl-4H-pyrazol-3-yl)butan-2-one
SMILESCCC1C(CCC(=O)Cc2ccc(CC(=O)c3onc(C)c3C)cc2)=NN=C1c1ccccc1
InChIInChI=1S/C28H29N3O3/c1-4-24-25(29-30-27(24)22-8-6-5-7-9-22)15-14-23(32)16-20-10-12-21(13-11-20)17-26(33)28-18(2)19(3)31-34-28/h5-13,24H,4,14-17H2,1-3H3
InChIKeyWWSXNVBYCQSNRV-UHFFFAOYSA-N
XLogP5.49
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-1-(3,4-dimethyl-1,2-oxazol-5-yl)propan-1-one
CID 84765402
1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one
CID 130257521
ethyl 3-methyl-4-phenyl-1,2-oxazole-5-carboxylate
CID 14957307
1-(4-methylphenyl)-4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one
CID 130257761
4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-1-phenylbutan-2-one
CID 130257789
1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one
CID 130257961
4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one
CID 130257561
4-(3-methyl-5-phenyl-1,2-oxazol-4-yl)butanamide
CID 123973953
1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one
CID 130257533
1-(4-phenylphenyl)pentan-3-one
CID 58444061
1-(5-phenylfuran-2-yl)propan-1-one
CID 62631331
1-[4-(4-hydroxyphenyl)phenyl]-4-phenylbutan-2-one
CID 71035018

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dimethyl-1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-4-(4-ethyl-5-phenyl-4H-pyrazol-3-yl)butan-2-one?
The IUPAC name of 1-[4-[2-(3,4-dimethyl-1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-4-(4-ethyl-5-phenyl-4H-pyrazol-3-yl)butan-2-one (CID 153268944) is 1-[4-[2-(3,4-dimethyl-1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-4-(4-ethyl-5-phenyl-4H-pyrazol-3-yl)butan-2-one.
What is the SMILES notation for 1-[4-[2-(3,4-dimethyl-1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-4-(4-ethyl-5-phenyl-4H-pyrazol-3-yl)butan-2-one?
The canonical SMILES for 1-[4-[2-(3,4-dimethyl-1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-4-(4-ethyl-5-phenyl-4H-pyrazol-3-yl)butan-2-one is CCC1C(CCC(=O)Cc2ccc(CC(=O)c3onc(C)c3C)cc2)=NN=C1c1ccccc1.
What is the InChIKey of 1-[4-[2-(3,4-dimethyl-1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-4-(4-ethyl-5-phenyl-4H-pyrazol-3-yl)butan-2-one?
The InChIKey is WWSXNVBYCQSNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-4-24-25(29-30-27(24)22-8-6-5-7-9-22)15-14-23(32)16-20-10-12-21(13-11-20)17-26(33)28-18(2)19(3)31-34-28/h5-13,24H,4,14-17H2,1-3H3.
What are the key properties of 1-[4-[2-(3,4-dimethyl-1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-4-(4-ethyl-5-phenyl-4H-pyrazol-3-yl)butan-2-one?
1-[4-[2-(3,4-dimethyl-1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-4-(4-ethyl-5-phenyl-4H-pyrazol-3-yl)butan-2-one has a molecular weight of 455.56 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dimethyl-1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-4-(4-ethyl-5-phenyl-4H-pyrazol-3-yl)butan-2-one is sourced from PubChem (CID 153268944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).