1-[3-(2-fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one

C29H27FN4O2 — CID 58096049

IUPAC1-[3-(2-fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC(c4cccc(-n5cccn5)n4)C3)c2)c(F)c1
InChIInChI=1S/C29H27FN4O2/c1-18(2)12-27(35)22-15-20(23-9-8-19(3)13-24(23)30)14-21(16-22)26-17-28(36-33-26)25-6-4-7-29(32-25)34-11-5-10-31-34/h4-11,13-16,18,28H,12,17H2,1-3H3
InChIKeyDHBALVJOWNWEPY-UHFFFAOYSA-N
MW482.56 g/mol
LogP6.48
Rot. Bonds7

About 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one

1-[3-(2-fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one (PubChem CID 58096049) has the molecular formula C29H27FN4O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one
PubChem CID58096049
Molecular FormulaC29H27FN4O2
Molecular Weight482.56 g/mol
Exact Mass482.21
IUPAC Name1-[3-(2-fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC(c4cccc(-n5cccn5)n4)C3)c2)c(F)c1
InChIInChI=1S/C29H27FN4O2/c1-18(2)12-27(35)22-15-20(23-9-8-19(3)13-24(23)30)14-21(16-22)26-17-28(36-33-26)25-6-4-7-29(32-25)34-11-5-10-31-34/h4-11,13-16,18,28H,12,17H2,1-3H3
InChIKeyDHBALVJOWNWEPY-UHFFFAOYSA-N
XLogP6.48
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-(2-naphthyl)-2-[3-(trifluoromethyl)-2-pyridyl]pyrazole-3-carboxylate
CID 15956858
[(E)-1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethylideneamino] benzoate
CID 9583554
3-(2-fluoro-4-methylphenyl)-N-propan-2-yl-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]benzamide
CID 42632763
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one
CID 58095937
1-[3-(2-Fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyridazin-4-ylpropan-1-one
CID 58095938
(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
CID 58096004
1-[3-(2-Fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one
CID 58096037
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one
CID 58096053
(3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
CID 58096058
1-[3-(2-Fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyridazin-3-ylpropan-1-one
CID 58096083
1-[3-(2-Fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 58096093
[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 58096100

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one (CID 58096049) is 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one is Cc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC(c4cccc(-n5cccn5)n4)C3)c2)c(F)c1.
What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one?
The InChIKey is DHBALVJOWNWEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O2/c1-18(2)12-27(35)22-15-20(23-9-8-19(3)13-24(23)30)14-21(16-22)26-17-28(36-33-26)25-6-4-7-29(32-25)34-11-5-10-31-34/h4-11,13-16,18,28H,12,17H2,1-3H3.
What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one?
1-[3-(2-fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one has a molecular weight of 482.56 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 58096049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).