4-[4-[3-(6-chlorocyclohexa-1,3-dien-1-yl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

C22H21ClF3N5O2 — CID 142541246

About 4-[4-[3-(6-chlorocyclohexa-1,3-dien-1-yl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

4-[4-[3-(6-chlorocyclohexa-1,3-dien-1-yl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 142541246) has the molecular formula C22H21ClF3N5O2 and a molecular weight of 479.89 g/mol. Its IUPAC name is 4-[4-[3-(6-chlorocyclohexa-1,3-dien-1-yl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[3-(6-chlorocyclohexa-1,3-dien-1-yl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• PubChem CID: 142541246
• Molecular Formula: C22H21ClF3N5O2
• Molecular Weight: 479.89 g/mol
• Exact Mass: 479.13
• IUPAC Name: 4-[4-[3-(6-chlorocyclohexa-1,3-dien-1-yl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• SMILES: CC(C)(O)CCn1ncc(-c2onc(C3=CC=CCC3Cl)c2-c2ncccn2)c1C(F)(F)F
• InChI: InChI=1S/C22H21ClF3N5O2/c1-21(2,32)8-11-31-19(22(24,25)26)14(12-29-31)18-16(20-27-9-5-10-28-20)17(30-33-18)13-6-3-4-7-15(13)23/h3-6,9-10,12,15,32H,7-8,11H2,1-2H3
• InChIKey: PRUIWISPXLPWCV-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 89.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.89
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(6-chlorocyclohexa-1,3-dien-1-yl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The IUPAC name of 4-[4-[3-(6-chlorocyclohexa-1,3-dien-1-yl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 142541246) is 4-[4-[3-(6-chlorocyclohexa-1,3-dien-1-yl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

What is the SMILES notation for 4-[4-[3-(6-chlorocyclohexa-1,3-dien-1-yl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The canonical SMILES for 4-[4-[3-(6-chlorocyclohexa-1,3-dien-1-yl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is CC(C)(O)CCn1ncc(-c2onc(C3=CC=CCC3Cl)c2-c2ncccn2)c1C(F)(F)F.

What is the InChIKey of 4-[4-[3-(6-chlorocyclohexa-1,3-dien-1-yl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The InChIKey is PRUIWISPXLPWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2/c1-21(2,32)8-11-31-19(22(24,25)26)14(12-29-31)18-16(20-27-9-5-10-28-20)17(30-33-18)13-6-3-4-7-15(13)23/h3-6,9-10,12,15,32H,7-8,11H2,1-2H3.

What are the key properties of 4-[4-[3-(6-chlorocyclohexa-1,3-dien-1-yl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

4-[4-[3-(6-chlorocyclohexa-1,3-dien-1-yl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 479.89 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(6-chlorocyclohexa-1,3-dien-1-yl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 142541246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).