2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

C23H17ClF6N2O2 — CID 171779188

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 171779188) has the molecular formula C23H17ClF6N2O2 and a molecular weight of 502.84 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
• PubChem CID: 171779188
• Molecular Formula: C23H17ClF6N2O2
• Molecular Weight: 502.84 g/mol
• Exact Mass: 502.09
• IUPAC Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
• SMILES: Cn1nc(C(F)(F)F)cc1-c1ccc(C#CCCCO)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
• InChI: InChI=1S/C23H17ClF6N2O2/c1-32-18(12-19(31-32)23(28,29)30)15-8-6-13(5-3-2-4-10-33)20(21(15)34)14-7-9-17(24)16(11-14)22(25,26)27/h6-9,11-12,33-34H,2,4,10H2,1H3
• InChIKey: ZQHORYVVAVQDFA-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 58.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.84
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?

The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 171779188) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?

The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is Cn1nc(C(F)(F)F)cc1-c1ccc(C#CCCCO)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O.

What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?

The InChIKey is ZQHORYVVAVQDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF6N2O2/c1-32-18(12-19(31-32)23(28,29)30)15-8-6-13(5-3-2-4-10-33)20(21(15)34)14-7-9-17(24)16(11-14)22(25,26)27/h6-9,11-12,33-34H,2,4,10H2,1H3.

What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 502.84 g/mol, XLogP of 6.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 171779188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).