2-benzyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one

C14H17N3O — CID 45484708

IUPAC2-benzyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
SMILESO=c1c2c([nH]n1Cc1ccccc1)CCNCC2
InChIInChI=1S/C14H17N3O/c18-14-12-6-8-15-9-7-13(12)16-17(14)10-11-4-2-1-3-5-11/h1-5,15-16H,6-10H2
InChIKeyHPTRPGKTBJNXBW-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.91
Rot. Bonds2

About 2-benzyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one

2-benzyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one (PubChem CID 45484708) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-benzyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one.

Molecular Properties

Compound Name2-benzyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
PubChem CID45484708
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-benzyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
SMILESO=c1c2c([nH]n1Cc1ccccc1)CCNCC2
InChIInChI=1S/C14H17N3O/c18-14-12-6-8-15-9-7-13(12)16-17(14)10-11-4-2-1-3-5-11/h1-5,15-16H,6-10H2
InChIKeyHPTRPGKTBJNXBW-UHFFFAOYSA-N
XLogP0.91
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The IUPAC name of 2-benzyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one (CID 45484708) is 2-benzyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one.
What is the SMILES notation for 2-benzyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The canonical SMILES for 2-benzyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one is O=c1c2c([nH]n1Cc1ccccc1)CCNCC2.
What is the InChIKey of 2-benzyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The InChIKey is HPTRPGKTBJNXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c18-14-12-6-8-15-9-7-13(12)16-17(14)10-11-4-2-1-3-5-11/h1-5,15-16H,6-10H2.
What are the key properties of 2-benzyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
2-benzyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one has a molecular weight of 243.31 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one is sourced from PubChem (CID 45484708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).