1-(1-benzylazetidin-3-yl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one

C21H24N4O — CID 161241227

IUPAC1-(1-benzylazetidin-3-yl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one
SMILESCn1nc(C2CN(Cc3ccccc3)C2)c2c3c(c(=O)[nH]c21)CCCC3
InChIInChI=1S/C21H24N4O/c1-24-20-18(16-9-5-6-10-17(16)21(26)22-20)19(23-24)15-12-25(13-15)11-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3,(H,22,26)
InChIKeyVAAKOVLRGPPSCN-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.74
Rot. Bonds3

About 1-(1-benzylazetidin-3-yl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one

1-(1-benzylazetidin-3-yl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 161241227) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(1-benzylazetidin-3-yl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name1-(1-benzylazetidin-3-yl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one
PubChem CID161241227
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-(1-benzylazetidin-3-yl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one
SMILESCn1nc(C2CN(Cc3ccccc3)C2)c2c3c(c(=O)[nH]c21)CCCC3
InChIInChI=1S/C21H24N4O/c1-24-20-18(16-9-5-6-10-17(16)21(26)22-20)19(23-24)15-12-25(13-15)11-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3,(H,22,26)
InChIKeyVAAKOVLRGPPSCN-UHFFFAOYSA-N
XLogP2.74
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylazetidin-3-yl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one?
The IUPAC name of 1-(1-benzylazetidin-3-yl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one (CID 161241227) is 1-(1-benzylazetidin-3-yl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one.
What is the SMILES notation for 1-(1-benzylazetidin-3-yl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one?
The canonical SMILES for 1-(1-benzylazetidin-3-yl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one is Cn1nc(C2CN(Cc3ccccc3)C2)c2c3c(c(=O)[nH]c21)CCCC3.
What is the InChIKey of 1-(1-benzylazetidin-3-yl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one?
The InChIKey is VAAKOVLRGPPSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-24-20-18(16-9-5-6-10-17(16)21(26)22-20)19(23-24)15-12-25(13-15)11-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3,(H,22,26).
What are the key properties of 1-(1-benzylazetidin-3-yl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one?
1-(1-benzylazetidin-3-yl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 348.45 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylazetidin-3-yl)-3-methyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 161241227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).