sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one

C27H34N5NaO5S — CID 23695962

About sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one

sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one (PubChem CID 23695962) has the molecular formula C27H34N5NaO5S and a molecular weight of 563.66 g/mol. Its IUPAC name is sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one.

Molecular Properties

• Compound Name: sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
• PubChem CID: 23695962
• Molecular Formula: C27H34N5NaO5S
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.22
• IUPAC Name: sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
• SMILES: Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C.Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Na+]
• InChI: InChI=1S/C14H18N2O.C13H17N3O4S.Na/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12;1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h5-10H,1-4H3;4-8H,9H2,1-3H3,(H,18,19,20);/q;;+1/p-1
• InChIKey: SQDMMXFQUYLGQK-UHFFFAOYSA-M
• XLogP: 0.04
• TPSA: 114.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one?

The IUPAC name of sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one (CID 23695962) is sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one.

What is the SMILES notation for sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one?

The canonical SMILES for sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one is Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C.Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Na+].

What is the InChIKey of sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one?

The InChIKey is SQDMMXFQUYLGQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N2O.C13H17N3O4S.Na/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12;1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h5-10H,1-4H3;4-8H,9H2,1-3H3,(H,18,19,20);/q;;+1/p-1.

What are the key properties of sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one?

sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one has a molecular weight of 563.66 g/mol, XLogP of 0.04, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 23695962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).