2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C25H22N2O5 — CID 41131402

IUPAC2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H22N2O5/c1-29-19-9-7-18(8-10-19)22-14-21(17-5-3-2-4-6-17)26-27(22)25(28)15-30-20-11-12-23-24(13-20)32-16-31-23/h2-13,22H,14-16H2,1H3/t22-/m1/s1
InChIKeyZFQAWBKGMXXFQB-JOCHJYFZSA-N
MW430.46 g/mol
LogP4.18
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41131402) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID41131402
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H22N2O5/c1-29-19-9-7-18(8-10-19)22-14-21(17-5-3-2-4-6-17)26-27(22)25(28)15-30-20-11-12-23-24(13-20)32-16-31-23/h2-13,22H,14-16H2,1H3/t22-/m1/s1
InChIKeyZFQAWBKGMXXFQB-JOCHJYFZSA-N
XLogP4.18
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 24534240
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46666493
2-(3,4-difluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 18284938
2-(3-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4520513
7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 92957246
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93227291
2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112774669
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
CID 93227310
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93227294
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 41131402) is 2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is ZFQAWBKGMXXFQB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-29-19-9-7-18(8-10-19)22-14-21(17-5-3-2-4-6-17)26-27(22)25(28)15-30-20-11-12-23-24(13-20)32-16-31-23/h2-13,22H,14-16H2,1H3/t22-/m1/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 430.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41131402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).