6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one

C19H15F2N3O — CID 171097851

IUPAC6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one
SMILESCCn1cc(-c2cc3c(cc2-c2ccc(F)cc2F)C(=O)NC3)cn1
InChIInChI=1S/C19H15F2N3O/c1-2-24-10-12(9-23-24)15-5-11-8-22-19(25)16(11)7-17(15)14-4-3-13(20)6-18(14)21/h3-7,9-10H,2,8H2,1H3,(H,22,25)
InChIKeyKPXAUVFAXLGEIU-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.76
Rot. Bonds3

About 6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one

6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one (PubChem CID 171097851) has the molecular formula C19H15F2N3O and a molecular weight of 339.35 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one
PubChem CID171097851
Molecular FormulaC19H15F2N3O
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one
SMILESCCn1cc(-c2cc3c(cc2-c2ccc(F)cc2F)C(=O)NC3)cn1
InChIInChI=1S/C19H15F2N3O/c1-2-24-10-12(9-23-24)15-5-11-8-22-19(25)16(11)7-17(15)14-4-3-13(20)6-18(14)21/h3-7,9-10H,2,8H2,1H3,(H,22,25)
InChIKeyKPXAUVFAXLGEIU-UHFFFAOYSA-N
XLogP3.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one (CID 171097851) is 6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one is CCn1cc(-c2cc3c(cc2-c2ccc(F)cc2F)C(=O)NC3)cn1.
What is the InChIKey of 6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is KPXAUVFAXLGEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O/c1-2-24-10-12(9-23-24)15-5-11-8-22-19(25)16(11)7-17(15)14-4-3-13(20)6-18(14)21/h3-7,9-10H,2,8H2,1H3,(H,22,25).
What are the key properties of 6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one?
6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 339.35 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 171097851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).