3-[(4-chlorophenyl)methoxy]-2-(3-pyrrolidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C24H21ClF3N3O2 — CID 171779149

About 3-[(4-chlorophenyl)methoxy]-2-(3-pyrrolidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

3-[(4-chlorophenyl)methoxy]-2-(3-pyrrolidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779149) has the molecular formula C24H21ClF3N3O2 and a molecular weight of 475.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-(3-pyrrolidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methoxy]-2-(3-pyrrolidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
• PubChem CID: 171779149
• Molecular Formula: C24H21ClF3N3O2
• Molecular Weight: 475.90 g/mol
• Exact Mass: 475.13
• IUPAC Name: 3-[(4-chlorophenyl)methoxy]-2-(3-pyrrolidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
• SMILES: Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(OCc2ccc(Cl)cc2)c1C#CCN1CCCC1
• InChI: InChI=1S/C24H21ClF3N3O2/c25-17-7-5-16(6-8-17)15-33-21-10-9-18(20-14-22(30-29-20)24(26,27)28)23(32)19(21)4-3-13-31-11-1-2-12-31/h5-10,14,32H,1-2,11-13,15H2,(H,29,30)
• InChIKey: WLFOFRVAFVJVMM-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 61.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.90
LogP ≤ 5	5.48
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 3-[(4-chlorophenyl)methoxy]-2-(3-pyrrolidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?

The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-(3-pyrrolidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779149) is 3-[(4-chlorophenyl)methoxy]-2-(3-pyrrolidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

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

The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-(3-pyrrolidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(OCc2ccc(Cl)cc2)c1C#CCN1CCCC1.

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

The InChIKey is WLFOFRVAFVJVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O2/c25-17-7-5-16(6-8-17)15-33-21-10-9-18(20-14-22(30-29-20)24(26,27)28)23(32)19(21)4-3-13-31-11-1-2-12-31/h5-10,14,32H,1-2,11-13,15H2,(H,29,30).

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

3-[(4-chlorophenyl)methoxy]-2-(3-pyrrolidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 475.90 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methoxy]-2-(3-pyrrolidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).