2-[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]propan-2-ol

C26H28F4N2O — CID 78043742

IUPAC2-[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]propan-2-ol
SMILESCc1cc(C(F)=Cc2ccc(C(C)(C)C(F)(F)F)cc2)nn1Cc1cccc(C(C)(C)O)c1
InChIInChI=1S/C26H28F4N2O/c1-17-13-23(31-32(17)16-19-7-6-8-21(14-19)25(4,5)33)22(27)15-18-9-11-20(12-10-18)24(2,3)26(28,29)30/h6-15,33H,16H2,1-5H3
InChIKeyIWKIPWQVXWGWEO-UHFFFAOYSA-N
MW460.52 g/mol
LogP6.77
Rot. Bonds6

About 2-[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]propan-2-ol

2-[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]propan-2-ol (PubChem CID 78043742) has the molecular formula C26H28F4N2O and a molecular weight of 460.52 g/mol. Its IUPAC name is 2-[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]propan-2-ol
PubChem CID78043742
Molecular FormulaC26H28F4N2O
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name2-[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]propan-2-ol
SMILESCc1cc(C(F)=Cc2ccc(C(C)(C)C(F)(F)F)cc2)nn1Cc1cccc(C(C)(C)O)c1
InChIInChI=1S/C26H28F4N2O/c1-17-13-23(31-32(17)16-19-7-6-8-21(14-19)25(4,5)33)22(27)15-18-9-11-20(12-10-18)24(2,3)26(28,29)30/h6-15,33H,16H2,1-5H3
InChIKeyIWKIPWQVXWGWEO-UHFFFAOYSA-N
XLogP6.77
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]propan-2-ol?
The IUPAC name of 2-[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]propan-2-ol (CID 78043742) is 2-[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]propan-2-ol is Cc1cc(C(F)=Cc2ccc(C(C)(C)C(F)(F)F)cc2)nn1Cc1cccc(C(C)(C)O)c1.
What is the InChIKey of 2-[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]propan-2-ol?
The InChIKey is IWKIPWQVXWGWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N2O/c1-17-13-23(31-32(17)16-19-7-6-8-21(14-19)25(4,5)33)22(27)15-18-9-11-20(12-10-18)24(2,3)26(28,29)30/h6-15,33H,16H2,1-5H3.
What are the key properties of 2-[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]propan-2-ol?
2-[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]propan-2-ol has a molecular weight of 460.52 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]propan-2-ol is sourced from PubChem (CID 78043742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).