9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one

C19H22N4O3 — CID 146641781

IUPAC9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one
SMILESO=C1NCCn2nc3c(c21)CC(NCCc1ccc2c(c1)OCO2)CC3
InChIInChI=1S/C19H22N4O3/c24-19-18-14-10-13(2-3-15(14)22-23(18)8-7-21-19)20-6-5-12-1-4-16-17(9-12)26-11-25-16/h1,4,9,13,20H,2-3,5-8,10-11H2,(H,21,24)
InChIKeyIPUFGTOCPBVIBM-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.04
Rot. Bonds4

About 9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one

9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one (PubChem CID 146641781) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one.

Molecular Properties

Compound Name9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one
PubChem CID146641781
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one
SMILESO=C1NCCn2nc3c(c21)CC(NCCc1ccc2c(c1)OCO2)CC3
InChIInChI=1S/C19H22N4O3/c24-19-18-14-10-13(2-3-15(14)22-23(18)8-7-21-19)20-6-5-12-1-4-16-17(9-12)26-11-25-16/h1,4,9,13,20H,2-3,5-8,10-11H2,(H,21,24)
InChIKeyIPUFGTOCPBVIBM-UHFFFAOYSA-N
XLogP1.04
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-tert-butyl-2-methylpyrazole-3-carboxamide
CID 2811299
Benzo[1,3]dioxole-5-carboxylic acid [2-(3,5-dimethyl-pyrazol-1-yl)-propyl]-amide
CID 6499837
5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 146597651
[5-[2-(1,3-Benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 155552895
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]propanamide
CID 20919864
N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide
CID 24980538
N-[2-(3,4-Dimethoxyphenyl)ethyl]-6-methyl-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazine-2-carboxamide
CID 91891199
[5-[2-(1,3-Benzodioxol-5-yl)ethylamino]-2-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 155561471
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 6499773
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl](4,5,6,7-tetrahydro-2H-indazol-3-yl)methanone
CID 7693900
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-phenylpyrazole-3-carboxamide
CID 5214851
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]acetamide
CID 91887286

Frequently Asked Questions

What is the IUPAC name of 9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one?
The IUPAC name of 9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one (CID 146641781) is 9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one.
What is the SMILES notation for 9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one?
The canonical SMILES for 9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one is O=C1NCCn2nc3c(c21)CC(NCCc1ccc2c(c1)OCO2)CC3.
What is the InChIKey of 9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one?
The InChIKey is IPUFGTOCPBVIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-19-18-14-10-13(2-3-15(14)22-23(18)8-7-21-19)20-6-5-12-1-4-16-17(9-12)26-11-25-16/h1,4,9,13,20H,2-3,5-8,10-11H2,(H,21,24).
What are the key properties of 9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one?
9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one has a molecular weight of 354.41 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one is sourced from PubChem (CID 146641781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).