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

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

3-[(4-chlorophenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779162) has the molecular formula C26H26ClF3N4O2 and a molecular weight of 518.97 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name	3-[(4-chlorophenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID	171779162
Molecular Formula	C26H26ClF3N4O2
Molecular Weight	518.97 g/mol
Exact Mass	518.17
IUPAC Name	3-[(4-chlorophenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILES	CN1CCN(CCC#Cc2c(OCc3ccc(Cl)cc3)ccc(-c3cc(C(F)(F)F)[nH]n3)c2O)CC1
InChI	InChI=1S/C26H26ClF3N4O2/c1-33-12-14-34(15-13-33)11-3-2-4-21-23(36-17-18-5-7-19(27)8-6-18)10-9-20(25(21)35)22-16-24(32-31-22)26(28,29)30/h5-10,16,35H,3,11-15,17H2,1H3,(H,31,32)
InChIKey	PMIVPZIWYWYHSF-UHFFFAOYSA-N
XLogP	5.02
TPSA	64.62 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?

The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779162) is 3-[(4-chlorophenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

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

The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is CN1CCN(CCC#Cc2c(OCc3ccc(Cl)cc3)ccc(-c3cc(C(F)(F)F)[nH]n3)c2O)CC1.

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

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

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

3-[(4-chlorophenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 518.97 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).