3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

C26H26ClF3N4O2 — CID 171779165

About 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 171779165) has the molecular formula C26H26ClF3N4O2 and a molecular weight of 518.97 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
• PubChem CID: 171779165
• Molecular Formula: C26H26ClF3N4O2
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.17
• IUPAC Name: 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
• SMILES: CN1CCN(CC#Cc2c(OCc3ccc(Cl)cc3)ccc(-c3cc(C(F)(F)F)nn3C)c2O)CC1
• InChI: InChI=1S/C26H26ClF3N4O2/c1-32-12-14-34(15-13-32)11-3-4-21-23(36-17-18-5-7-19(27)8-6-18)10-9-20(25(21)35)22-16-24(26(28,29)30)31-33(22)2/h5-10,16,35H,11-15,17H2,1-2H3
• InChIKey: WIZGZEBNPIDYKO-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 53.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?

The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 171779165) is 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

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

The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is CN1CCN(CC#Cc2c(OCc3ccc(Cl)cc3)ccc(-c3cc(C(F)(F)F)nn3C)c2O)CC1.

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

The InChIKey is WIZGZEBNPIDYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O2/c1-32-12-14-34(15-13-32)11-3-4-21-23(36-17-18-5-7-19(27)8-6-18)10-9-20(25(21)35)22-16-24(26(28,29)30)31-33(22)2/h5-10,16,35H,11-15,17H2,1-2H3.

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

3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 518.97 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 171779165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).