1-[4-(C,N-dimethylcarbonimidoyl)oxan-3-yl]-3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one

About 1-[4-(C,N-dimethylcarbonimidoyl)oxan-3-yl]-3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one

1-[4-(C,N-dimethylcarbonimidoyl)oxan-3-yl]-3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 137089575) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is 1-[4-(C,N-dimethylcarbonimidoyl)oxan-3-yl]-3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name	1-[4-(C,N-dimethylcarbonimidoyl)oxan-3-yl]-3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID	137089575
Molecular Formula	C24H30N6O4S
Molecular Weight	498.61 g/mol
Exact Mass	498.20
IUPAC Name	1-[4-(C,N-dimethylcarbonimidoyl)oxan-3-yl]-3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one
SMILES	C/N=C(/C)C1CCOCC1n1nc(Nc2ccc(S(=O)(=O)N3CCC3C)cc2)c2c(=O)[nH]ccc21
InChI	InChI=1S/C24H30N6O4S/c1-15-9-12-29(15)35(32,33)18-6-4-17(5-7-18)27-23-22-20(8-11-26-24(22)31)30(28-23)21-14-34-13-10-19(21)16(2)25-3/h4-8,11,15,19,21H,9-10,12-14H2,1-3H3,(H,26,31)(H,27,28)/b25-16-
InChIKey	MLJUNYVPTNZYOT-XYGWBWBKSA-N
XLogP	2.92
TPSA	121.68 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-(C,N-dimethylcarbonimidoyl)oxan-3-yl]-3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one?

The IUPAC name of 1-[4-(C,N-dimethylcarbonimidoyl)oxan-3-yl]-3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one (CID 137089575) is 1-[4-(C,N-dimethylcarbonimidoyl)oxan-3-yl]-3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one.

What is the SMILES notation for 1-[4-(C,N-dimethylcarbonimidoyl)oxan-3-yl]-3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one?

The canonical SMILES for 1-[4-(C,N-dimethylcarbonimidoyl)oxan-3-yl]-3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one is C/N=C(/C)C1CCOCC1n1nc(Nc2ccc(S(=O)(=O)N3CCC3C)cc2)c2c(=O)[nH]ccc21.

What is the InChIKey of 1-[4-(C,N-dimethylcarbonimidoyl)oxan-3-yl]-3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one?

The InChIKey is MLJUNYVPTNZYOT-XYGWBWBKSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-15-9-12-29(15)35(32,33)18-6-4-17(5-7-18)27-23-22-20(8-11-26-24(22)31)30(28-23)21-14-34-13-10-19(21)16(2)25-3/h4-8,11,15,19,21H,9-10,12-14H2,1-3H3,(H,26,31)(H,27,28)/b25-16-.

What are the key properties of 1-[4-(C,N-dimethylcarbonimidoyl)oxan-3-yl]-3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one?

1-[4-(C,N-dimethylcarbonimidoyl)oxan-3-yl]-3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 498.61 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(C,N-dimethylcarbonimidoyl)oxan-3-yl]-3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 137089575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).