1-methyl-5,6,7,8-tetrahydropyrazolo[4,5-c]azepin-4-one

C8H11N3O — CID 84652103

IUPAC1-methyl-5,6,7,8-tetrahydropyrazolo[4,5-c]azepin-4-one
SMILESCn1ncc2c1CCCNC2=O
InChIInChI=1S/C8H11N3O/c1-11-7-3-2-4-9-8(12)6(7)5-10-11/h5H,2-4H2,1H3,(H,9,12)
InChIKeyLHMKPVNPKPVMJV-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.10
Rot. Bonds

About 1-methyl-5,6,7,8-tetrahydropyrazolo[4,5-c]azepin-4-one

1-methyl-5,6,7,8-tetrahydropyrazolo[4,5-c]azepin-4-one (PubChem CID 84652103) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 1-methyl-5,6,7,8-tetrahydropyrazolo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name1-methyl-5,6,7,8-tetrahydropyrazolo[4,5-c]azepin-4-one
PubChem CID84652103
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name1-methyl-5,6,7,8-tetrahydropyrazolo[4,5-c]azepin-4-one
SMILESCn1ncc2c1CCCNC2=O
InChIInChI=1S/C8H11N3O/c1-11-7-3-2-4-9-8(12)6(7)5-10-11/h5H,2-4H2,1H3,(H,9,12)
InChIKeyLHMKPVNPKPVMJV-UHFFFAOYSA-N
XLogP0.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5,6,7,8-tetrahydropyrazolo[4,5-c]azepin-4-one?
The IUPAC name of 1-methyl-5,6,7,8-tetrahydropyrazolo[4,5-c]azepin-4-one (CID 84652103) is 1-methyl-5,6,7,8-tetrahydropyrazolo[4,5-c]azepin-4-one.
What is the SMILES notation for 1-methyl-5,6,7,8-tetrahydropyrazolo[4,5-c]azepin-4-one?
The canonical SMILES for 1-methyl-5,6,7,8-tetrahydropyrazolo[4,5-c]azepin-4-one is Cn1ncc2c1CCCNC2=O.
What is the InChIKey of 1-methyl-5,6,7,8-tetrahydropyrazolo[4,5-c]azepin-4-one?
The InChIKey is LHMKPVNPKPVMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-11-7-3-2-4-9-8(12)6(7)5-10-11/h5H,2-4H2,1H3,(H,9,12).
What are the key properties of 1-methyl-5,6,7,8-tetrahydropyrazolo[4,5-c]azepin-4-one?
1-methyl-5,6,7,8-tetrahydropyrazolo[4,5-c]azepin-4-one has a molecular weight of 165.20 g/mol, XLogP of 0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5,6,7,8-tetrahydropyrazolo[4,5-c]azepin-4-one is sourced from PubChem (CID 84652103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).