2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C₂₄H₁₈ClF₆N₃O₂ — CID 171779194

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779194) has the molecular formula C₂₄H₁₈ClF₆N₃O₂ and a molecular weight of 529.87 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
• PubChem CID: 171779194
• Molecular Formula: C₂₄H₁₈ClF₆N₃O₂
• Molecular Weight: 529.87 g/mol
• Exact Mass: 529.10
• IUPAC Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
• SMILES: Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCN2CCOCC2)c1-c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H18ClF6N3O2/c25-18-6-4-15(12-17(18)23(26,27)28)21-14(2-1-7-34-8-10-36-11-9-34)3-5-16(22(21)35)19-13-20(33-32-19)24(29,30)31/h3-6,12-13,35H,7-11H2,(H,32,33)
• InChIKey: GTYFPXSXTNNPEU-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 61.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.87
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779194) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

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

The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCN2CCOCC2)c1-c1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is GTYFPXSXTNNPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF6N3O2/c25-18-6-4-15(12-17(18)23(26,27)28)21-14(2-1-7-34-8-10-36-11-9-34)3-5-16(22(21)35)19-13-20(33-32-19)24(29,30)31/h3-6,12-13,35H,7-11H2,(H,32,33).

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

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 529.87 g/mol, XLogP of 5.82, 3 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-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171779194 — identifiers, structure, computed properties (public domain)

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