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

C21H18N2O4 — CID 71570654

IUPAC6-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
SMILESCOc1ccc(C2CC(c3ccc4c(c3)OCO4)=Cc3[nH][nH]c(=O)c32)cc1
InChIInChI=1S/C21H18N2O4/c1-25-15-5-2-12(3-6-15)16-8-14(9-17-20(16)21(24)23-22-17)13-4-7-18-19(10-13)27-11-26-18/h2-7,9-10,16H,8,11H2,1H3,(H2,22,23,24)
InChIKeyHCRSZCMEVZQTNW-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.52
Rot. Bonds3

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

6-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one (PubChem CID 71570654) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
PubChem CID71570654
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name6-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
SMILESCOc1ccc(C2CC(c3ccc4c(c3)OCO4)=Cc3[nH][nH]c(=O)c32)cc1
InChIInChI=1S/C21H18N2O4/c1-25-15-5-2-12(3-6-15)16-8-14(9-17-20(16)21(24)23-22-17)13-4-7-18-19(10-13)27-11-26-18/h2-7,9-10,16H,8,11H2,1H3,(H2,22,23,24)
InChIKeyHCRSZCMEVZQTNW-UHFFFAOYSA-N
XLogP3.52
TPSA76.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,4'-(1,3-benzodioxol-5-ylmethylene)bis(3-methyl-1H-pyrazol-5-ol)
CID 2912797
4-Benzo[1,3]dioxol-5-ylmethyl-2-(3-methoxy-benzyl)-5-phenyl-2H-pyrazol-3-ol
CID 15340613
1-(3-Methoxybenzyl)-3-(pentafluoroethyl)-4-(1,3-benzodioxole-5-ylmethyl)-1H-pyrazole-5-ol
CID 44213279
4-Benzo[1,3]dioxol-5-ylmethyl-5-heptafluoropropyl-2-(3-methoxy-benzyl)-2H-pyrazol-3-ol
CID 44276969
3-(1,3-Benzodioxol-5-yl)-3-phenylpropanimidic acid
CID 3149163
4,4'-[(6-bromo-1,3-benzodioxol-5-yl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2913804
Benzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] ester
CID 2929691
4,4'-[(4-isopropoxy-3-methoxyphenyl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2939491
4,4'-[(3,4-diethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3152418
4-[(4-Ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3774739
N-((1E)-2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-azaprop-1-enyl)-3-(4-methoxyphe nyl)propanamide
CID 44120502
N'-[2-(3-methoxyphenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 2815533

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one (CID 71570654) is 6-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one is COc1ccc(C2CC(c3ccc4c(c3)OCO4)=Cc3[nH][nH]c(=O)c32)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one?
The InChIKey is HCRSZCMEVZQTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-25-15-5-2-12(3-6-15)16-8-14(9-17-20(16)21(24)23-22-17)13-4-7-18-19(10-13)27-11-26-18/h2-7,9-10,16H,8,11H2,1H3,(H2,22,23,24).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one?
6-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one has a molecular weight of 362.39 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one is sourced from PubChem (CID 71570654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).