4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetrahydroindazol-3-one

C22H22N2O3 — CID 71570357

IUPAC4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetrahydroindazol-3-one
SMILESCOc1ccc(C2CC(c3ccc(C)cc3)=Cc3[nH][nH]c(=O)c32)cc1OC
InChIInChI=1S/C22H22N2O3/c1-13-4-6-14(7-5-13)16-10-17(21-18(11-16)23-24-22(21)25)15-8-9-19(26-2)20(12-15)27-3/h4-9,11-12,17H,10H2,1-3H3,(H2,23,24,25)
InChIKeyCNXYMVPTSUUEAO-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.10
Rot. Bonds4

About 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetrahydroindazol-3-one

4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetrahydroindazol-3-one (PubChem CID 71570357) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetrahydroindazol-3-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetrahydroindazol-3-one
PubChem CID71570357
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetrahydroindazol-3-one
SMILESCOc1ccc(C2CC(c3ccc(C)cc3)=Cc3[nH][nH]c(=O)c32)cc1OC
InChIInChI=1S/C22H22N2O3/c1-13-4-6-14(7-5-13)16-10-17(21-18(11-16)23-24-22(21)25)15-8-9-19(26-2)20(12-15)27-3/h4-9,11-12,17H,10H2,1-3H3,(H2,23,24,25)
InChIKeyCNXYMVPTSUUEAO-UHFFFAOYSA-N
XLogP4.10
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetrahydroindazol-3-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetrahydroindazol-3-one (CID 71570357) is 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetrahydroindazol-3-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetrahydroindazol-3-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetrahydroindazol-3-one is COc1ccc(C2CC(c3ccc(C)cc3)=Cc3[nH][nH]c(=O)c32)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetrahydroindazol-3-one?
The InChIKey is CNXYMVPTSUUEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-13-4-6-14(7-5-13)16-10-17(21-18(11-16)23-24-22(21)25)15-8-9-19(26-2)20(12-15)27-3/h4-9,11-12,17H,10H2,1-3H3,(H2,23,24,25).
What are the key properties of 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetrahydroindazol-3-one?
4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetrahydroindazol-3-one has a molecular weight of 362.43 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetrahydroindazol-3-one is sourced from PubChem (CID 71570357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).