1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one

C19H13F4N3O2 — CID 71540270

IUPAC1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
SMILESO=C1N(Cc2ccc(-c3cn[nH]c3)cc2F)c2ccccc2C1(O)C(F)(F)F
InChIInChI=1S/C19H13F4N3O2/c20-15-7-11(13-8-24-25-9-13)5-6-12(15)10-26-16-4-2-1-3-14(16)18(28,17(26)27)19(21,22)23/h1-9,28H,10H2,(H,24,25)
InChIKeyKLMSDQWLMLNUCO-UHFFFAOYSA-N
MW391.32 g/mol
LogP3.51
Rot. Bonds3

About 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one

1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one (PubChem CID 71540270) has the molecular formula C19H13F4N3O2 and a molecular weight of 391.32 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
PubChem CID71540270
Molecular FormulaC19H13F4N3O2
Molecular Weight391.32 g/mol
Exact Mass391.09
IUPAC Name1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
SMILESO=C1N(Cc2ccc(-c3cn[nH]c3)cc2F)c2ccccc2C1(O)C(F)(F)F
InChIInChI=1S/C19H13F4N3O2/c20-15-7-11(13-8-24-25-9-13)5-6-12(15)10-26-16-4-2-1-3-14(16)18(28,17(26)27)19(21,22)23/h1-9,28H,10H2,(H,24,25)
InChIKeyKLMSDQWLMLNUCO-UHFFFAOYSA-N
XLogP3.51
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one?
The IUPAC name of 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one (CID 71540270) is 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one?
The canonical SMILES for 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one is O=C1N(Cc2ccc(-c3cn[nH]c3)cc2F)c2ccccc2C1(O)C(F)(F)F.
What is the InChIKey of 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one?
The InChIKey is KLMSDQWLMLNUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O2/c20-15-7-11(13-8-24-25-9-13)5-6-12(15)10-26-16-4-2-1-3-14(16)18(28,17(26)27)19(21,22)23/h1-9,28H,10H2,(H,24,25).
What are the key properties of 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one?
1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one has a molecular weight of 391.32 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 71540270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).