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

C21H15F6N3O2 — CID 72699706

IUPAC1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-5-(1H-pyrazol-4-yl)-3H-indol-2-one
SMILESO=C1Cc2cc(-c3cn[nH]c3)ccc2N1Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H15F6N3O2/c22-20(23,24)19(32,21(25,26)27)16-4-1-12(2-5-16)11-30-17-6-3-13(15-9-28-29-10-15)7-14(17)8-18(30)31/h1-7,9-10,32H,8,11H2,(H,28,29)
InChIKeyQDCDEELVCWGUMO-UHFFFAOYSA-N
MW455.36 g/mol
LogP4.48
Rot. Bonds4

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

1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-5-(1H-pyrazol-4-yl)-3H-indol-2-one (PubChem CID 72699706) has the molecular formula C21H15F6N3O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-5-(1H-pyrazol-4-yl)-3H-indol-2-one.

Molecular Properties

Compound Name1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-5-(1H-pyrazol-4-yl)-3H-indol-2-one
PubChem CID72699706
Molecular FormulaC21H15F6N3O2
Molecular Weight455.36 g/mol
Exact Mass455.11
IUPAC Name1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-5-(1H-pyrazol-4-yl)-3H-indol-2-one
SMILESO=C1Cc2cc(-c3cn[nH]c3)ccc2N1Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H15F6N3O2/c22-20(23,24)19(32,21(25,26)27)16-4-1-12(2-5-16)11-30-17-6-3-13(15-9-28-29-10-15)7-14(17)8-18(30)31/h1-7,9-10,32H,8,11H2,(H,28,29)
InChIKeyQDCDEELVCWGUMO-UHFFFAOYSA-N
XLogP4.48
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-5-(1H-pyrazol-4-yl)-3H-indol-2-one?
The IUPAC name of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-5-(1H-pyrazol-4-yl)-3H-indol-2-one (CID 72699706) is 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-5-(1H-pyrazol-4-yl)-3H-indol-2-one.
What is the SMILES notation for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-5-(1H-pyrazol-4-yl)-3H-indol-2-one?
The canonical SMILES for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-5-(1H-pyrazol-4-yl)-3H-indol-2-one is O=C1Cc2cc(-c3cn[nH]c3)ccc2N1Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-5-(1H-pyrazol-4-yl)-3H-indol-2-one?
The InChIKey is QDCDEELVCWGUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O2/c22-20(23,24)19(32,21(25,26)27)16-4-1-12(2-5-16)11-30-17-6-3-13(15-9-28-29-10-15)7-14(17)8-18(30)31/h1-7,9-10,32H,8,11H2,(H,28,29).
What are the key properties of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-5-(1H-pyrazol-4-yl)-3H-indol-2-one?
1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-5-(1H-pyrazol-4-yl)-3H-indol-2-one has a molecular weight of 455.36 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-5-(1H-pyrazol-4-yl)-3H-indol-2-one is sourced from PubChem (CID 72699706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).