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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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