2-benzyl-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-one

C15H19N3O — CID 45484726

IUPAC2-benzyl-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-one
SMILESCn1c2c(c(=O)n1Cc1ccccc1)CCNCC2
InChIInChI=1S/C15H19N3O/c1-17-14-8-10-16-9-7-13(14)15(19)18(17)11-12-5-3-2-4-6-12/h2-6,16H,7-11H2,1H3
InChIKeyUMCHVGPMZOXWPI-UHFFFAOYSA-N
MW257.34 g/mol
LogP0.92
Rot. Bonds2

About 2-benzyl-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-one

2-benzyl-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-one (PubChem CID 45484726) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-benzyl-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-one.

Molecular Properties

Compound Name2-benzyl-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-one
PubChem CID45484726
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-benzyl-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-one
SMILESCn1c2c(c(=O)n1Cc1ccccc1)CCNCC2
InChIInChI=1S/C15H19N3O/c1-17-14-8-10-16-9-7-13(14)15(19)18(17)11-12-5-3-2-4-6-12/h2-6,16H,7-11H2,1H3
InChIKeyUMCHVGPMZOXWPI-UHFFFAOYSA-N
XLogP0.92
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-one?
The IUPAC name of 2-benzyl-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-one (CID 45484726) is 2-benzyl-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-one.
What is the SMILES notation for 2-benzyl-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-one?
The canonical SMILES for 2-benzyl-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-one is Cn1c2c(c(=O)n1Cc1ccccc1)CCNCC2.
What is the InChIKey of 2-benzyl-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-one?
The InChIKey is UMCHVGPMZOXWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-17-14-8-10-16-9-7-13(14)15(19)18(17)11-12-5-3-2-4-6-12/h2-6,16H,7-11H2,1H3.
What are the key properties of 2-benzyl-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-one?
2-benzyl-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-one has a molecular weight of 257.34 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-one is sourced from PubChem (CID 45484726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).