3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one

C21H19FN2O2 — CID 110458650

IUPAC3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(Cn2nc(-c3cccc(F)c3)c3c2CCCC3=O)cc1
InChIInChI=1S/C21H19FN2O2/c1-26-17-10-8-14(9-11-17)13-24-18-6-3-7-19(25)20(18)21(23-24)15-4-2-5-16(22)12-15/h2,4-5,8-12H,3,6-7,13H2,1H3
InChIKeyYQXFWJGBKCPBGZ-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.27
Rot. Bonds4

About 3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one

3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one (PubChem CID 110458650) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one
PubChem CID110458650
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Name3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(Cn2nc(-c3cccc(F)c3)c3c2CCCC3=O)cc1
InChIInChI=1S/C21H19FN2O2/c1-26-17-10-8-14(9-11-17)13-24-18-6-3-7-19(25)20(18)21(23-24)15-4-2-5-16(22)12-15/h2,4-5,8-12H,3,6-7,13H2,1H3
InChIKeyYQXFWJGBKCPBGZ-UHFFFAOYSA-N
XLogP4.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one (CID 110458650) is 3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one is COc1ccc(Cn2nc(-c3cccc(F)c3)c3c2CCCC3=O)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one?
The InChIKey is YQXFWJGBKCPBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2/c1-26-17-10-8-14(9-11-17)13-24-18-6-3-7-19(25)20(18)21(23-24)15-4-2-5-16(22)12-15/h2,4-5,8-12H,3,6-7,13H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one?
3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one has a molecular weight of 350.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 110458650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).