1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]phenyl]propan-2-ol

C21H15F6N3O — CID 72699707

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]phenyl]propan-2-ol
SMILESOC(c1ccc(Cn2ccc3cc(-c4cn[nH]c4)ccc32)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H15F6N3O/c22-20(23,24)19(31,21(25,26)27)17-4-1-13(2-5-17)12-30-8-7-15-9-14(3-6-18(15)30)16-10-28-29-11-16/h1-11,31H,12H2,(H,28,29)
InChIKeyYRLAJLBGBOKMOO-UHFFFAOYSA-N
MW439.36 g/mol
LogP5.39
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]phenyl]propan-2-ol (PubChem CID 72699707) has the molecular formula C21H15F6N3O and a molecular weight of 439.36 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]phenyl]propan-2-ol
PubChem CID72699707
Molecular FormulaC21H15F6N3O
Molecular Weight439.36 g/mol
Exact Mass439.11
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]phenyl]propan-2-ol
SMILESOC(c1ccc(Cn2ccc3cc(-c4cn[nH]c4)ccc32)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H15F6N3O/c22-20(23,24)19(31,21(25,26)27)17-4-1-13(2-5-17)12-30-8-7-15-9-14(3-6-18(15)30)16-10-28-29-11-16/h1-11,31H,12H2,(H,28,29)
InChIKeyYRLAJLBGBOKMOO-UHFFFAOYSA-N
XLogP5.39
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.36
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]phenyl]propan-2-ol (CID 72699707) is 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]phenyl]propan-2-ol is OC(c1ccc(Cn2ccc3cc(-c4cn[nH]c4)ccc32)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]phenyl]propan-2-ol?
The InChIKey is YRLAJLBGBOKMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O/c22-20(23,24)19(31,21(25,26)27)17-4-1-13(2-5-17)12-30-8-7-15-9-14(3-6-18(15)30)16-10-28-29-11-16/h1-11,31H,12H2,(H,28,29).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]phenyl]propan-2-ol has a molecular weight of 439.36 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]phenyl]propan-2-ol is sourced from PubChem (CID 72699707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).