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

C25H21ClF6N4O — CID 171779193

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESCN1CCN(CC#Cc2ccc(-c3cc(C(F)(F)F)[nH]n3)c(O)c2-c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H21ClF6N4O/c1-35-9-11-36(12-10-35)8-2-3-15-4-6-17(20-14-21(34-33-20)25(30,31)32)23(37)22(15)16-5-7-19(26)18(13-16)24(27,28)29/h4-7,13-14,37H,8-12H2,1H3,(H,33,34)
InChIKeyKZFZXBIJWXNVCQ-UHFFFAOYSA-N
MW542.91 g/mol
LogP5.74
Rot. Bonds3

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

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779193) has the molecular formula C25H21ClF6N4O and a molecular weight of 542.91 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID171779193
Molecular FormulaC25H21ClF6N4O
Molecular Weight542.91 g/mol
Exact Mass542.13
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESCN1CCN(CC#Cc2ccc(-c3cc(C(F)(F)F)[nH]n3)c(O)c2-c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H21ClF6N4O/c1-35-9-11-36(12-10-35)8-2-3-15-4-6-17(20-14-21(34-33-20)25(30,31)32)23(37)22(15)16-5-7-19(26)18(13-16)24(27,28)29/h4-7,13-14,37H,8-12H2,1H3,(H,33,34)
InChIKeyKZFZXBIJWXNVCQ-UHFFFAOYSA-N
XLogP5.74
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.91
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779193) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is CN1CCN(CC#Cc2ccc(-c3cc(C(F)(F)F)[nH]n3)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-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is KZFZXBIJWXNVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF6N4O/c1-35-9-11-36(12-10-35)8-2-3-15-4-6-17(20-14-21(34-33-20)25(30,31)32)23(37)22(15)16-5-7-19(26)18(13-16)24(27,28)29/h4-7,13-14,37H,8-12H2,1H3,(H,33,34).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 542.91 g/mol, XLogP of 5.74, 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-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).