1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carbonitrile

C29H20F4N4O3 — CID 122599637

About 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carbonitrile

1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carbonitrile (PubChem CID 122599637) has the molecular formula C29H20F4N4O3 and a molecular weight of 548.50 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carbonitrile
• PubChem CID: 122599637
• Molecular Formula: C29H20F4N4O3
• Molecular Weight: 548.50 g/mol
• Exact Mass: 548.15
• IUPAC Name: 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carbonitrile
• SMILES: Cc1nc(-c2ccc(OC(F)(F)F)cc2)c(-c2cc(-c3cc(C)c(CO)c(F)c3)ccc2-n2ccc(C#N)n2)o1
• InChI: InChI=1S/C29H20F4N4O3/c1-16-11-20(13-25(30)24(16)15-38)19-5-8-26(37-10-9-21(14-34)36-37)23(12-19)28-27(35-17(2)39-28)18-3-6-22(7-4-18)40-29(31,32)33/h3-13,38H,15H2,1-2H3
• InChIKey: XRCQLVTWORCYTJ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 97.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.50
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carbonitrile?

The IUPAC name of 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carbonitrile (CID 122599637) is 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carbonitrile.

What is the SMILES notation for 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carbonitrile?

The canonical SMILES for 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carbonitrile is Cc1nc(-c2ccc(OC(F)(F)F)cc2)c(-c2cc(-c3cc(C)c(CO)c(F)c3)ccc2-n2ccc(C#N)n2)o1.

What is the InChIKey of 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carbonitrile?

The InChIKey is XRCQLVTWORCYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F4N4O3/c1-16-11-20(13-25(30)24(16)15-38)19-5-8-26(37-10-9-21(14-34)36-37)23(12-19)28-27(35-17(2)39-28)18-3-6-22(7-4-18)40-29(31,32)33/h3-13,38H,15H2,1-2H3.

What are the key properties of 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carbonitrile?

1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carbonitrile has a molecular weight of 548.50 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 122599637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).