2-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[(4-chlorophenyl)methoxy]phenol

C26H16ClF9N2O2 — CID 137196381

IUPAC2-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[(4-chlorophenyl)methoxy]phenol
SMILESCn1nc(C(F)(F)F)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccc(OCc2ccc(Cl)cc2)cc1O
InChIInChI=1S/C26H16ClF9N2O2/c1-38-22(19-7-6-18(11-20(19)39)40-12-13-2-4-17(27)5-3-13)21(23(37-38)26(34,35)36)14-8-15(24(28,29)30)10-16(9-14)25(31,32)33/h2-11,39H,12H2,1H3
InChIKeyFMVOHVZCNUCZPI-UHFFFAOYSA-N
MW594.86 g/mol
LogP8.75
Rot. Bonds5

About 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[(4-chlorophenyl)methoxy]phenol

2-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[(4-chlorophenyl)methoxy]phenol (PubChem CID 137196381) has the molecular formula C26H16ClF9N2O2 and a molecular weight of 594.86 g/mol. Its IUPAC name is 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[(4-chlorophenyl)methoxy]phenol.

Molecular Properties

Compound Name2-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[(4-chlorophenyl)methoxy]phenol
PubChem CID137196381
Molecular FormulaC26H16ClF9N2O2
Molecular Weight594.86 g/mol
Exact Mass594.08
IUPAC Name2-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[(4-chlorophenyl)methoxy]phenol
SMILESCn1nc(C(F)(F)F)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccc(OCc2ccc(Cl)cc2)cc1O
InChIInChI=1S/C26H16ClF9N2O2/c1-38-22(19-7-6-18(11-20(19)39)40-12-13-2-4-17(27)5-3-13)21(23(37-38)26(34,35)36)14-8-15(24(28,29)30)10-16(9-14)25(31,32)33/h2-11,39H,12H2,1H3
InChIKeyFMVOHVZCNUCZPI-UHFFFAOYSA-N
XLogP8.75
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.86
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[(4-chlorophenyl)methoxy]phenol?
The IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[(4-chlorophenyl)methoxy]phenol (CID 137196381) is 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[(4-chlorophenyl)methoxy]phenol.
What is the SMILES notation for 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[(4-chlorophenyl)methoxy]phenol?
The canonical SMILES for 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[(4-chlorophenyl)methoxy]phenol is Cn1nc(C(F)(F)F)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccc(OCc2ccc(Cl)cc2)cc1O.
What is the InChIKey of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[(4-chlorophenyl)methoxy]phenol?
The InChIKey is FMVOHVZCNUCZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF9N2O2/c1-38-22(19-7-6-18(11-20(19)39)40-12-13-2-4-17(27)5-3-13)21(23(37-38)26(34,35)36)14-8-15(24(28,29)30)10-16(9-14)25(31,32)33/h2-11,39H,12H2,1H3.
What are the key properties of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[(4-chlorophenyl)methoxy]phenol?
2-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[(4-chlorophenyl)methoxy]phenol has a molecular weight of 594.86 g/mol, XLogP of 8.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[(4-chlorophenyl)methoxy]phenol is sourced from PubChem (CID 137196381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).