1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one

C21H17F4N3O2 — CID 71540267

IUPAC1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
SMILESCCn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C21H17F4N3O2/c1-2-27-11-15(10-26-27)13-7-8-14(17(22)9-13)12-28-18-6-4-3-5-16(18)20(30,19(28)29)21(23,24)25/h3-11,30H,2,12H2,1H3
InChIKeyCTCPWCSJPUAEEC-UHFFFAOYSA-N
MW419.38 g/mol
LogP4.01
Rot. Bonds4

About 1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one

1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one (PubChem CID 71540267) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is 1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
PubChem CID71540267
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one
SMILESCCn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C21H17F4N3O2/c1-2-27-11-15(10-26-27)13-7-8-14(17(22)9-13)12-28-18-6-4-3-5-16(18)20(30,19(28)29)21(23,24)25/h3-11,30H,2,12H2,1H3
InChIKeyCTCPWCSJPUAEEC-UHFFFAOYSA-N
XLogP4.01
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one?
The IUPAC name of 1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one (CID 71540267) is 1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one?
The canonical SMILES for 1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one is CCn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1.
What is the InChIKey of 1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one?
The InChIKey is CTCPWCSJPUAEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-2-27-11-15(10-26-27)13-7-8-14(17(22)9-13)12-28-18-6-4-3-5-16(18)20(30,19(28)29)21(23,24)25/h3-11,30H,2,12H2,1H3.
What are the key properties of 1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one?
1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one has a molecular weight of 419.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 71540267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).