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

C26H23ClF6N4O — CID 171779144

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

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 171779144) has the molecular formula C26H23ClF6N4O and a molecular weight of 556.94 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
• PubChem CID: 171779144
• Molecular Formula: C26H23ClF6N4O
• Molecular Weight: 556.94 g/mol
• Exact Mass: 556.15
• IUPAC Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
• SMILES: CN1CCN(CC#Cc2ccc(-c3cc(C(F)(F)F)nn3C)c(O)c2-c2ccc(Cl)c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C26H23ClF6N4O/c1-35-10-12-37(13-11-35)9-3-4-16-5-7-18(21-15-22(26(31,32)33)34-36(21)2)24(38)23(16)17-6-8-20(27)19(14-17)25(28,29)30/h5-8,14-15,38H,9-13H2,1-2H3
• InChIKey: WWKFMGCHCJEXMG-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 44.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.94
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 171779144) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

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

The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is CN1CCN(CC#Cc2ccc(-c3cc(C(F)(F)F)nn3C)c(O)c2-c2ccc(Cl)c(C(F)(F)F)c2)CC1.

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

The InChIKey is WWKFMGCHCJEXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF6N4O/c1-35-10-12-37(13-11-35)9-3-4-16-5-7-18(21-15-22(26(31,32)33)34-36(21)2)24(38)23(16)17-6-8-20(27)19(14-17)25(28,29)30/h5-8,14-15,38H,9-13H2,1-2H3.

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

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 556.94 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 171779144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).