4-(1,3-benzodioxol-5-yl)-2-benzyl-3-propan-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one

C22H21N3O3 — CID 73441373

IUPAC4-(1,3-benzodioxol-5-yl)-2-benzyl-3-propan-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)c1c2c(nn1Cc1ccccc1)C(=O)NC2c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N3O3/c1-13(2)21-18-19(15-8-9-16-17(10-15)28-12-27-16)23-22(26)20(18)24-25(21)11-14-6-4-3-5-7-14/h3-10,13,19H,11-12H2,1-2H3,(H,23,26)
InChIKeyQRBTWYXLXSAXOI-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.62
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-2-benzyl-3-propan-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one

4-(1,3-benzodioxol-5-yl)-2-benzyl-3-propan-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 73441373) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-benzyl-3-propan-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-benzyl-3-propan-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID73441373
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-benzyl-3-propan-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)c1c2c(nn1Cc1ccccc1)C(=O)NC2c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N3O3/c1-13(2)21-18-19(15-8-9-16-17(10-15)28-12-27-16)23-22(26)20(18)24-25(21)11-14-6-4-3-5-7-14/h3-10,13,19H,11-12H2,1-2H3,(H,23,26)
InChIKeyQRBTWYXLXSAXOI-UHFFFAOYSA-N
XLogP3.62
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yl)-3-propan-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
CID 56588805
2-benzyl-4-(4-fluorophenyl)-3-(2-methylpropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 73441291
6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 3502656
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 42972197
3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one
CID 18735551
N-(1,3-benzodioxol-5-yl)-1-benzyl-3,5-dimethylpyrazole-4-carboxamide
CID 9036918
2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one
CID 44721584
1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole
CID 164518980
4-(1,3-benzodioxol-5-yl)-1-methyl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione
CID 56688422
2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride
CID 154884953
tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate
CID 11187318
(4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione
CID 2476563

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-benzyl-3-propan-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-benzyl-3-propan-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 73441373) is 4-(1,3-benzodioxol-5-yl)-2-benzyl-3-propan-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-benzyl-3-propan-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-benzyl-3-propan-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one is CC(C)c1c2c(nn1Cc1ccccc1)C(=O)NC2c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-benzyl-3-propan-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is QRBTWYXLXSAXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-13(2)21-18-19(15-8-9-16-17(10-15)28-12-27-16)23-22(26)20(18)24-25(21)11-14-6-4-3-5-7-14/h3-10,13,19H,11-12H2,1-2H3,(H,23,26).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-benzyl-3-propan-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one?
4-(1,3-benzodioxol-5-yl)-2-benzyl-3-propan-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 375.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-benzyl-3-propan-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 73441373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).