1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]pent-4-en-1-one

C23H22ClF4N3O2 — CID 154636273

About 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]pent-4-en-1-one

1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]pent-4-en-1-one (PubChem CID 154636273) has the molecular formula C23H22ClF4N3O2 and a molecular weight of 483.89 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]pent-4-en-1-one.

Molecular Properties

• Compound Name: 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]pent-4-en-1-one
• PubChem CID: 154636273
• Molecular Formula: C23H22ClF4N3O2
• Molecular Weight: 483.89 g/mol
• Exact Mass: 483.13
• IUPAC Name: 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]pent-4-en-1-one
• SMILES: C=CCCC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(CC(C)(C)O)c1C(F)(F)F
• InChI: InChI=1S/C23H22ClF4N3O2/c1-4-5-9-17(32)19-13(18-15(24)7-6-8-16(18)25)10-29-20(19)14-11-30-31(12-22(2,3)33)21(14)23(26,27)28/h4,6-8,10-11,29,33H,1,5,9,12H2,2-3H3
• InChIKey: LWSKYULIHXALGK-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 70.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.89
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]pent-4-en-1-one?

The IUPAC name of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]pent-4-en-1-one (CID 154636273) is 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]pent-4-en-1-one.

What is the SMILES notation for 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]pent-4-en-1-one?

The canonical SMILES for 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]pent-4-en-1-one is C=CCCC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(CC(C)(C)O)c1C(F)(F)F.

What is the InChIKey of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]pent-4-en-1-one?

The InChIKey is LWSKYULIHXALGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF4N3O2/c1-4-5-9-17(32)19-13(18-15(24)7-6-8-16(18)25)10-29-20(19)14-11-30-31(12-22(2,3)33)21(14)23(26,27)28/h4,6-8,10-11,29,33H,1,5,9,12H2,2-3H3.

What are the key properties of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]pent-4-en-1-one?

1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]pent-4-en-1-one has a molecular weight of 483.89 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]pent-4-en-1-one is sourced from PubChem (CID 154636273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).