1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile

C18H21N5O3S — CID 23351977

About 1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile

1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 23351977) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 23351977
• Molecular Formula: C18H21N5O3S
• Molecular Weight: 387.47 g/mol
• Exact Mass: 387.14
• IUPAC Name: 1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: Cc1cc(C)n(N=Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)c(=O)c1C#N
• InChI: InChI=1S/C18H21N5O3S/c1-11-7-12(2)22(18(24)16(11)8-19)20-9-17-13(3)21-23(14(17)4)15-5-6-27(25,26)10-15/h7,9,15H,5-6,10H2,1-4H3/t15-/m1/s1
• InChIKey: HYQJPIFJHSTYPP-OAHLLOKOSA-N
• XLogP: 1.39
• TPSA: 110.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.47
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (CID 23351977) is 1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is Cc1cc(C)n(N=Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)c(=O)c1C#N.

What is the InChIKey of 1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?

The InChIKey is HYQJPIFJHSTYPP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-11-7-12(2)22(18(24)16(11)8-19)20-9-17-13(3)21-23(14(17)4)15-5-6-27(25,26)10-15/h7,9,15H,5-6,10H2,1-4H3/t15-/m1/s1.

What are the key properties of 1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?

1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 387.47 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23351977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).