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

C22H19F4N3O2 — CID 71540268

IUPAC1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
SMILESCCCn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C22H19F4N3O2/c1-2-9-28-12-16(11-27-28)14-7-8-15(18(23)10-14)13-29-19-6-4-3-5-17(19)21(31,20(29)30)22(24,25)26/h3-8,10-12,31H,2,9,13H2,1H3
InChIKeyOGVDZOAAOLIXTQ-UHFFFAOYSA-N
MW433.41 g/mol
LogP4.40
Rot. Bonds5

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

1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one (PubChem CID 71540268) has the molecular formula C22H19F4N3O2 and a molecular weight of 433.41 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
PubChem CID71540268
Molecular FormulaC22H19F4N3O2
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
SMILESCCCn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C22H19F4N3O2/c1-2-9-28-12-16(11-27-28)14-7-8-15(18(23)10-14)13-29-19-6-4-3-5-17(19)21(31,20(29)30)22(24,25)26/h3-8,10-12,31H,2,9,13H2,1H3
InChIKeyOGVDZOAAOLIXTQ-UHFFFAOYSA-N
XLogP4.40
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one?
The IUPAC name of 1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one (CID 71540268) is 1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one?
The canonical SMILES for 1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one is CCCn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1.
What is the InChIKey of 1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one?
The InChIKey is OGVDZOAAOLIXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O2/c1-2-9-28-12-16(11-27-28)14-7-8-15(18(23)10-14)13-29-19-6-4-3-5-17(19)21(31,20(29)30)22(24,25)26/h3-8,10-12,31H,2,9,13H2,1H3.
What are the key properties of 1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one?
1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one has a molecular weight of 433.41 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 71540268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).