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

C8H13N3O — CID 82413792

IUPAC2-methyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
SMILESCn1[nH]c2c(c1=O)CCNCC2
InChIInChI=1S/C8H13N3O/c1-11-8(12)6-2-4-9-5-3-7(6)10-11/h9-10H,2-5H2,1H3
InChIKeyDEZJMCNPIWYJOL-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.60
Rot. Bonds

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

2-methyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one (PubChem CID 82413792) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-methyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one.

Molecular Properties

Compound Name2-methyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
PubChem CID82413792
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name2-methyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
SMILESCn1[nH]c2c(c1=O)CCNCC2
InChIInChI=1S/C8H13N3O/c1-11-8(12)6-2-4-9-5-3-7(6)10-11/h9-10H,2-5H2,1H3
InChIKeyDEZJMCNPIWYJOL-UHFFFAOYSA-N
XLogP-0.60
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The IUPAC name of 2-methyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one (CID 82413792) is 2-methyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one.
What is the SMILES notation for 2-methyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The canonical SMILES for 2-methyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one is Cn1[nH]c2c(c1=O)CCNCC2.
What is the InChIKey of 2-methyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The InChIKey is DEZJMCNPIWYJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-11-8(12)6-2-4-9-5-3-7(6)10-11/h9-10H,2-5H2,1H3.
What are the key properties of 2-methyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
2-methyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one has a molecular weight of 167.21 g/mol, XLogP of -0.60, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one is sourced from PubChem (CID 82413792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).