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

C27H30ClF4N3O2 — CID 154636084

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

2-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-1-cyclopropylhex-5-en-2-ol (PubChem CID 154636084) has the molecular formula C27H30ClF4N3O2 and a molecular weight of 540.00 g/mol. Its IUPAC name is 2-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-1-cyclopropylhex-5-en-2-ol.

Molecular Properties

• Compound Name: 2-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-1-cyclopropylhex-5-en-2-ol
• PubChem CID: 154636084
• Molecular Formula: C27H30ClF4N3O2
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.20
• IUPAC Name: 2-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-1-cyclopropylhex-5-en-2-ol
• SMILES: C=CCCC(O)(CC1CC1)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(CC(C)(C)O)c1C(F)(F)F
• InChI: InChI=1S/C27H30ClF4N3O2/c1-4-5-11-26(37,12-16-9-10-16)22-17(21-19(28)7-6-8-20(21)29)13-33-23(22)18-14-34-35(15-25(2,3)36)24(18)27(30,31)32/h4,6-8,13-14,16,33,36-37H,1,5,9-12,15H2,2-3H3
• InChIKey: WDKWRBDKVNDLIY-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 74.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
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 2-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-1-cyclopropylhex-5-en-2-ol?

The IUPAC name of 2-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-1-cyclopropylhex-5-en-2-ol (CID 154636084) is 2-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-1-cyclopropylhex-5-en-2-ol.

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

The canonical SMILES for 2-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-1-cyclopropylhex-5-en-2-ol is C=CCCC(O)(CC1CC1)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(CC(C)(C)O)c1C(F)(F)F.

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

The InChIKey is WDKWRBDKVNDLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF4N3O2/c1-4-5-11-26(37,12-16-9-10-16)22-17(21-19(28)7-6-8-20(21)29)13-33-23(22)18-14-34-35(15-25(2,3)36)24(18)27(30,31)32/h4,6-8,13-14,16,33,36-37H,1,5,9-12,15H2,2-3H3.

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

2-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-1-cyclopropylhex-5-en-2-ol has a molecular weight of 540.00 g/mol, XLogP of 7.08, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-1-cyclopropylhex-5-en-2-ol is sourced from PubChem (CID 154636084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).