3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

C22H20Cl2N2O2 — CID 57402051

IUPAC3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCOc1ccc(-n2nc3c(c2-c2ccc(Cl)c(Cl)c2)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C22H20Cl2N2O2/c1-22(2)11-18-20(19(27)12-22)21(13-4-9-16(23)17(24)10-13)26(25-18)14-5-7-15(28-3)8-6-14/h4-10H,11-12H2,1-3H3
InChIKeyVNUYCNZSSAYKPF-UHFFFAOYSA-N
MW415.32 g/mol
LogP6.01
Rot. Bonds3

About 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 57402051) has the molecular formula C22H20Cl2N2O2 and a molecular weight of 415.32 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID57402051
Molecular FormulaC22H20Cl2N2O2
Molecular Weight415.32 g/mol
Exact Mass414.09
IUPAC Name3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCOc1ccc(-n2nc3c(c2-c2ccc(Cl)c(Cl)c2)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C22H20Cl2N2O2/c1-22(2)11-18-20(19(27)12-22)21(13-4-9-16(23)17(24)10-13)26(25-18)14-5-7-15(28-3)8-6-14/h4-10H,11-12H2,1-3H3
InChIKeyVNUYCNZSSAYKPF-UHFFFAOYSA-N
XLogP6.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.32
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 57402051) is 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is COc1ccc(-n2nc3c(c2-c2ccc(Cl)c(Cl)c2)C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is VNUYCNZSSAYKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O2/c1-22(2)11-18-20(19(27)12-22)21(13-4-9-16(23)17(24)10-13)26(25-18)14-5-7-15(28-3)8-6-14/h4-10H,11-12H2,1-3H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 415.32 g/mol, XLogP of 6.01, 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)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 57402051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).