1-[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone

C20H24N4O3 — CID 74778542

IUPAC1-[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(CC(=O)N2CCC3NNC(c4ccc5c(c4)OCO5)C3C2)c1
InChIInChI=1S/C20H24N4O3/c1-23-6-4-13(10-23)8-19(25)24-7-5-16-15(11-24)20(22-21-16)14-2-3-17-18(9-14)27-12-26-17/h2-4,6,9-10,15-16,20-22H,5,7-8,11-12H2,1H3
InChIKeyYVSPRIAUDKLBQZ-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.36
Rot. Bonds3

About 1-[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone

1-[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone (PubChem CID 74778542) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone
PubChem CID74778542
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(CC(=O)N2CCC3NNC(c4ccc5c(c4)OCO5)C3C2)c1
InChIInChI=1S/C20H24N4O3/c1-23-6-4-13(10-23)8-19(25)24-7-5-16-15(11-24)20(22-21-16)14-2-3-17-18(9-14)27-12-26-17/h2-4,6,9-10,15-16,20-22H,5,7-8,11-12H2,1H3
InChIKeyYVSPRIAUDKLBQZ-UHFFFAOYSA-N
XLogP1.36
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone with MolForge

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Related Compounds

[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(1-ethylpyrazol-4-yl)methanone
CID 74810636
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110768964
1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone
CID 124761342
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 110667413
3-(1,3-benzodioxol-5-yl)-5-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine
CID 74778502
2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone
CID 136566973
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110424663
2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801246
2-(1-methylpyrrol-3-yl)-1-piperazin-1-ylethanone
CID 82283489
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone (CID 74778542) is 1-[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone is Cn1ccc(CC(=O)N2CCC3NNC(c4ccc5c(c4)OCO5)C3C2)c1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The InChIKey is YVSPRIAUDKLBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-23-6-4-13(10-23)8-19(25)24-7-5-16-15(11-24)20(22-21-16)14-2-3-17-18(9-14)27-12-26-17/h2-4,6,9-10,15-16,20-22H,5,7-8,11-12H2,1H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone?
1-[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone has a molecular weight of 368.44 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 74778542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).