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

C25H21ClF6N2O2 — CID 171779180

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(C#CCCC(C)(C)O)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H21ClF6N2O2/c1-23(2,36)11-5-4-6-14-7-9-16(19-13-20(25(30,31)32)33-34(19)3)22(35)21(14)15-8-10-18(26)17(12-15)24(27,28)29/h7-10,12-13,35-36H,5,11H2,1-3H3
InChIKeyRACROZRWIDOOJB-UHFFFAOYSA-N
MW530.90 g/mol
LogP7.05
Rot. Bonds4

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

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 171779180) has the molecular formula C25H21ClF6N2O2 and a molecular weight of 530.90 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
PubChem CID171779180
Molecular FormulaC25H21ClF6N2O2
Molecular Weight530.90 g/mol
Exact Mass530.12
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(C#CCCC(C)(C)O)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H21ClF6N2O2/c1-23(2,36)11-5-4-6-14-7-9-16(19-13-20(25(30,31)32)33-34(19)3)22(35)21(14)15-8-10-18(26)17(12-15)24(27,28)29/h7-10,12-13,35-36H,5,11H2,1-3H3
InChIKeyRACROZRWIDOOJB-UHFFFAOYSA-N
XLogP7.05
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.90
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 171779180) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is Cn1nc(C(F)(F)F)cc1-c1ccc(C#CCCC(C)(C)O)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The InChIKey is RACROZRWIDOOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF6N2O2/c1-23(2,36)11-5-4-6-14-7-9-16(19-13-20(25(30,31)32)33-34(19)3)22(35)21(14)15-8-10-18(26)17(12-15)24(27,28)29/h7-10,12-13,35-36H,5,11H2,1-3H3.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 530.90 g/mol, XLogP of 7.05, 4 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-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 171779180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).