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

C20H16Cl2N2O2 — CID 57402054

IUPAC3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(-n2nc3c(c2-c2ccc(Cl)c(Cl)c2)C(=O)CCC3)cc1
InChIInChI=1S/C20H16Cl2N2O2/c1-26-14-8-6-13(7-9-14)24-20(12-5-10-15(21)16(22)11-12)19-17(23-24)3-2-4-18(19)25/h5-11H,2-4H2,1H3
InChIKeyUDQZXQSIYUGACM-UHFFFAOYSA-N
MW387.27 g/mol
LogP5.37
Rot. Bonds3

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

3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 57402054) has the molecular formula C20H16Cl2N2O2 and a molecular weight of 387.27 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID57402054
Molecular FormulaC20H16Cl2N2O2
Molecular Weight387.27 g/mol
Exact Mass386.06
IUPAC Name3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(-n2nc3c(c2-c2ccc(Cl)c(Cl)c2)C(=O)CCC3)cc1
InChIInChI=1S/C20H16Cl2N2O2/c1-26-14-8-6-13(7-9-14)24-20(12-5-10-15(21)16(22)11-12)19-17(23-24)3-2-4-18(19)25/h5-11H,2-4H2,1H3
InChIKeyUDQZXQSIYUGACM-UHFFFAOYSA-N
XLogP5.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.27
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Jnj-17156516
CID 11488979
1-(5-chloro-2-methoxyphenyl)-3-propyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 713301
2-(3-Chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid
CID 22171012
1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-3-propyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 713295
3-butyl-1-(5-chloro-2-methoxyphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 5201576
1-(5-chloro-2-methoxyphenyl)-3-ethyl-6,7-dihydro-5H-indazol-4-one
CID 713289
3-butyl-1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 3985378
3-(4-Chloro-phenyl)-5-fluoro-1-(4-methoxy-phenyl)-4,5,6,7-tetrahydro-1H-indazole
CID 44370604
3-(4-Tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 56835114
3-(3,4-dichlorophenyl)-2-(4-hydroxyphenyl)-6,7-dihydro-5H-indazol-4-one
CID 57391515
3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
CID 57391516
3-(3,4-Dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 57393342

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one (CID 57402054) is 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one is COc1ccc(-n2nc3c(c2-c2ccc(Cl)c(Cl)c2)C(=O)CCC3)cc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is UDQZXQSIYUGACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O2/c1-26-14-8-6-13(7-9-14)24-20(12-5-10-15(21)16(22)11-12)19-17(23-24)3-2-4-18(19)25/h5-11H,2-4H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 387.27 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 57402054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).