[5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone

C19H22N4O3 — CID 155901549

IUPAC[5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCn1nc(C(=O)N2CCCC2)c2c1CN(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C19H22N4O3/c1-21-15-11-22(9-13-4-5-16-17(8-13)26-12-25-16)10-14(15)18(20-21)19(24)23-6-2-3-7-23/h4-5,8H,2-3,6-7,9-12H2,1H3
InChIKeyORQCEYRXRBYYDY-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.90
Rot. Bonds3

About [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone

[5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 155901549) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID155901549
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name[5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCn1nc(C(=O)N2CCCC2)c2c1CN(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C19H22N4O3/c1-21-15-11-22(9-13-4-5-16-17(8-13)26-12-25-16)10-14(15)18(20-21)19(24)23-6-2-3-7-23/h4-5,8H,2-3,6-7,9-12H2,1H3
InChIKeyORQCEYRXRBYYDY-UHFFFAOYSA-N
XLogP1.90
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 110389036
N-(1,3-benzodioxol-5-ylmethyl)-5-(cyclopentanecarbonyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066626
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride
CID 163328033
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methoxy-2-methylindazol-6-yl)methanone
CID 90609235
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 3981821

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone (CID 155901549) is [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone is Cn1nc(C(=O)N2CCCC2)c2c1CN(Cc1ccc3c(c1)OCO3)C2.
What is the InChIKey of [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ORQCEYRXRBYYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-21-15-11-22(9-13-4-5-16-17(8-13)26-12-25-16)10-14(15)18(20-21)19(24)23-6-2-3-7-23/h4-5,8H,2-3,6-7,9-12H2,1H3.
What are the key properties of [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone?
[5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 354.41 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 155901549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).