1,2-dimethyl-5-(2-pyridin-2-ylacetyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one

C16H20N4O2 — CID 97471110

IUPAC1,2-dimethyl-5-(2-pyridin-2-ylacetyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one
SMILESCn1c2c(c(=O)n1C)CN(C(=O)Cc1ccccn1)CCC2
InChIInChI=1S/C16H20N4O2/c1-18-14-7-5-9-20(11-13(14)16(22)19(18)2)15(21)10-12-6-3-4-8-17-12/h3-4,6,8H,5,7,9-11H2,1-2H3
InChIKeyQZOYFUAQUJDEQP-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.64
Rot. Bonds2

About 1,2-dimethyl-5-(2-pyridin-2-ylacetyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one

1,2-dimethyl-5-(2-pyridin-2-ylacetyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one (PubChem CID 97471110) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1,2-dimethyl-5-(2-pyridin-2-ylacetyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one.

Molecular Properties

Compound Name1,2-dimethyl-5-(2-pyridin-2-ylacetyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one
PubChem CID97471110
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1,2-dimethyl-5-(2-pyridin-2-ylacetyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one
SMILESCn1c2c(c(=O)n1C)CN(C(=O)Cc1ccccn1)CCC2
InChIInChI=1S/C16H20N4O2/c1-18-14-7-5-9-20(11-13(14)16(22)19(18)2)15(21)10-12-6-3-4-8-17-12/h3-4,6,8H,5,7,9-11H2,1-2H3
InChIKeyQZOYFUAQUJDEQP-UHFFFAOYSA-N
XLogP0.64
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,2-dimethyl-5-(2-pyridin-2-ylacetyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-(2-pyridin-2-ylacetyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one?
The IUPAC name of 1,2-dimethyl-5-(2-pyridin-2-ylacetyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one (CID 97471110) is 1,2-dimethyl-5-(2-pyridin-2-ylacetyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one.
What is the SMILES notation for 1,2-dimethyl-5-(2-pyridin-2-ylacetyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one?
The canonical SMILES for 1,2-dimethyl-5-(2-pyridin-2-ylacetyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one is Cn1c2c(c(=O)n1C)CN(C(=O)Cc1ccccn1)CCC2.
What is the InChIKey of 1,2-dimethyl-5-(2-pyridin-2-ylacetyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one?
The InChIKey is QZOYFUAQUJDEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-18-14-7-5-9-20(11-13(14)16(22)19(18)2)15(21)10-12-6-3-4-8-17-12/h3-4,6,8H,5,7,9-11H2,1-2H3.
What are the key properties of 1,2-dimethyl-5-(2-pyridin-2-ylacetyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one?
1,2-dimethyl-5-(2-pyridin-2-ylacetyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one has a molecular weight of 300.36 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-(2-pyridin-2-ylacetyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one is sourced from PubChem (CID 97471110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).