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

C22H22N2O4 — CID 71570506

IUPAC4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
SMILESCOc1ccc(C2=Cc3[nH][nH]c(=O)c3C(c3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C22H22N2O4/c1-26-16-7-4-13(5-8-16)15-10-17(21-18(11-15)23-24-22(21)25)14-6-9-19(27-2)20(12-14)28-3/h4-9,11-12,17H,10H2,1-3H3,(H2,23,24,25)
InChIKeyKEMXYDIFFFYKMK-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.81
Rot. Bonds5

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

4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one (PubChem CID 71570506) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
PubChem CID71570506
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
SMILESCOc1ccc(C2=Cc3[nH][nH]c(=O)c3C(c3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C22H22N2O4/c1-26-16-7-4-13(5-8-16)15-10-17(21-18(11-15)23-24-22(21)25)14-6-9-19(27-2)20(12-14)28-3/h4-9,11-12,17H,10H2,1-3H3,(H2,23,24,25)
InChIKeyKEMXYDIFFFYKMK-UHFFFAOYSA-N
XLogP3.81
TPSA76.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one with MolForge

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Related Compounds

N'-[2-(3,4-dimethoxyphenyl)acetyl]benzohydrazide
CID 2083285
4,4'-(1,3-benzodioxol-5-ylmethylene)bis(3-methyl-1H-pyrazol-5-ol)
CID 2912797
ethyl 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-2H-indazole-5-carboxylate
CID 3484223
4-[(3-ethoxy-4-hydroxyphenyl)(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol
CID 3154563
4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 11808269
4-Methylbenzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] ester
CID 2915028
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-ethoxyphenyl 4-methylbenzenesulfonate
CID 2928113
Benzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] ester
CID 2929691
Benzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] ester
CID 2930458
4,4'-[(4-isopropoxy-3-methoxyphenyl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2939491
4,4'-[(3,4,5-trimethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3148090
4,4'-[(3,4-diethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3152418

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one (CID 71570506) is 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one is COc1ccc(C2=Cc3[nH][nH]c(=O)c3C(c3ccc(OC)c(OC)c3)C2)cc1.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one?
The InChIKey is KEMXYDIFFFYKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-26-16-7-4-13(5-8-16)15-10-17(21-18(11-15)23-24-22(21)25)14-6-9-19(27-2)20(12-14)28-3/h4-9,11-12,17H,10H2,1-3H3,(H2,23,24,25).
What are the key properties of 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one?
4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one has a molecular weight of 378.43 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one is sourced from PubChem (CID 71570506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).