6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one

C24H21N3O3 — CID 16584398

IUPAC6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCOc1cccc(Nc2nn(-c3ccccc3)c3c2C(=O)CC(c2ccco2)C3)c1
InChIInChI=1S/C24H21N3O3/c1-29-19-10-5-7-17(15-19)25-24-23-20(27(26-24)18-8-3-2-4-9-18)13-16(14-21(23)28)22-11-6-12-30-22/h2-12,15-16H,13-14H2,1H3,(H,25,26)
InChIKeyPIYVKNZMWQSKRE-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.13
Rot. Bonds5

About 6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one

6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 16584398) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
PubChem CID16584398
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCOc1cccc(Nc2nn(-c3ccccc3)c3c2C(=O)CC(c2ccco2)C3)c1
InChIInChI=1S/C24H21N3O3/c1-29-19-10-5-7-17(15-19)25-24-23-20(27(26-24)18-8-3-2-4-9-18)13-16(14-21(23)28)22-11-6-12-30-22/h2-12,15-16H,13-14H2,1H3,(H,25,26)
InChIKeyPIYVKNZMWQSKRE-UHFFFAOYSA-N
XLogP5.13
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one (CID 16584398) is 6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one is COc1cccc(Nc2nn(-c3ccccc3)c3c2C(=O)CC(c2ccco2)C3)c1.
What is the InChIKey of 6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is PIYVKNZMWQSKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-29-19-10-5-7-17(15-19)25-24-23-20(27(26-24)18-8-3-2-4-9-18)13-16(14-21(23)28)22-11-6-12-30-22/h2-12,15-16H,13-14H2,1H3,(H,25,26).
What are the key properties of 6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one?
6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 399.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 16584398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).