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

C22H22N2O2 — CID 4080632

IUPAC3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one
SMILESCOc1ccc(-c2c3c(nn2-c2ccccc2)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C22H22N2O2/c1-22(2)13-18-20(19(25)14-22)21(15-9-11-17(26-3)12-10-15)24(23-18)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
InChIKeyOREDWUSRNWZXJK-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.70
Rot. Bonds3

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

3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one (PubChem CID 4080632) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one
PubChem CID4080632
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one
SMILESCOc1ccc(-c2c3c(nn2-c2ccccc2)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C22H22N2O2/c1-22(2)13-18-20(19(25)14-22)21(15-9-11-17(26-3)12-10-15)24(23-18)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
InChIKeyOREDWUSRNWZXJK-UHFFFAOYSA-N
XLogP4.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one (CID 4080632) is 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one is COc1ccc(-c2c3c(nn2-c2ccccc2)CC(C)(C)CC3=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one?
The InChIKey is OREDWUSRNWZXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-22(2)13-18-20(19(25)14-22)21(15-9-11-17(26-3)12-10-15)24(23-18)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one?
3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one has a molecular weight of 346.43 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 4080632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).