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

C19H13Cl3N2O — CID 57395223

IUPAC2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-indazol-4-one
SMILESO=C1CCCc2nn(-c3ccc(Cl)cc3)c(-c3ccc(Cl)c(Cl)c3)c21
InChIInChI=1S/C19H13Cl3N2O/c20-12-5-7-13(8-6-12)24-19(11-4-9-14(21)15(22)10-11)18-16(23-24)2-1-3-17(18)25/h4-10H,1-3H2
InChIKeyZXBIBIHOFMXEAB-UHFFFAOYSA-N
MW391.69 g/mol
LogP6.02
Rot. Bonds2

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

2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 57395223) has the molecular formula C19H13Cl3N2O and a molecular weight of 391.69 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID57395223
Molecular FormulaC19H13Cl3N2O
Molecular Weight391.69 g/mol
Exact Mass390.01
IUPAC Name2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-indazol-4-one
SMILESO=C1CCCc2nn(-c3ccc(Cl)cc3)c(-c3ccc(Cl)c(Cl)c3)c21
InChIInChI=1S/C19H13Cl3N2O/c20-12-5-7-13(8-6-12)24-19(11-4-9-14(21)15(22)10-11)18-16(23-24)2-1-3-17(18)25/h4-10H,1-3H2
InChIKeyZXBIBIHOFMXEAB-UHFFFAOYSA-N
XLogP6.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.69
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-indazol-4-one (CID 57395223) is 2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-indazol-4-one is O=C1CCCc2nn(-c3ccc(Cl)cc3)c(-c3ccc(Cl)c(Cl)c3)c21.
What is the InChIKey of 2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is ZXBIBIHOFMXEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2O/c20-12-5-7-13(8-6-12)24-19(11-4-9-14(21)15(22)10-11)18-16(23-24)2-1-3-17(18)25/h4-10H,1-3H2.
What are the key properties of 2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-indazol-4-one?
2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 391.69 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 57395223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).