3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one

C20H16Cl2N2O3 — CID 57400187

IUPAC3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(-n2nc3c(c2-c2ccc(Cl)c(Cl)c2)C(=O)CCC3)cc1O
InChIInChI=1S/C20H16Cl2N2O3/c1-27-18-8-6-12(10-17(18)26)24-20(11-5-7-13(21)14(22)9-11)19-15(23-24)3-2-4-16(19)25/h5-10,26H,2-4H2,1H3
InChIKeySRANANGWIWYFJZ-UHFFFAOYSA-N
MW403.27 g/mol
LogP5.08
Rot. Bonds3

About 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one

3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 57400187) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID57400187
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(-n2nc3c(c2-c2ccc(Cl)c(Cl)c2)C(=O)CCC3)cc1O
InChIInChI=1S/C20H16Cl2N2O3/c1-27-18-8-6-12(10-17(18)26)24-20(11-5-7-13(21)14(22)9-11)19-15(23-24)3-2-4-16(19)25/h5-10,26H,2-4H2,1H3
InChIKeySRANANGWIWYFJZ-UHFFFAOYSA-N
XLogP5.08
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.27
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one (CID 57400187) is 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one is COc1ccc(-n2nc3c(c2-c2ccc(Cl)c(Cl)c2)C(=O)CCC3)cc1O.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is SRANANGWIWYFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c1-27-18-8-6-12(10-17(18)26)24-20(11-5-7-13(21)14(22)9-11)19-15(23-24)3-2-4-16(19)25/h5-10,26H,2-4H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 403.27 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 57400187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).