disodium;[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate

C17H14N7Na2O5PS — CID 140749503

About disodium;[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate

disodium;[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate (PubChem CID 140749503) has the molecular formula C17H14N7Na2O5PS and a molecular weight of 505.36 g/mol. Its IUPAC name is disodium;[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate.

Molecular Properties

• Compound Name: disodium;[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate
• PubChem CID: 140749503
• Molecular Formula: C17H14N7Na2O5PS
• Molecular Weight: 505.36 g/mol
• Exact Mass: 505.03
• IUPAC Name: disodium;[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate
• SMILES: Cn1cc(NC(=O)c2csc(-c3cnn(COP(=O)([O-])[O-])c3)n2)c(-c2ccccn2)n1.[Na+].[Na+]
• InChI: InChI=1S/C17H16N7O5PS.2Na/c1-23-8-13(15(22-23)12-4-2-3-5-18-12)20-16(25)14-9-31-17(21-14)11-6-19-24(7-11)10-29-30(26,27)28;;/h2-9H,10H2,1H3,(H,20,25)(H2,26,27,28);;/q;2*+1/p-2
• InChIKey: SPZVISKCVMTSBT-UHFFFAOYSA-L
• XLogP: -5.13
• TPSA: 162.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.36
LogP ≤ 5	-5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate?

The IUPAC name of disodium;[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate (CID 140749503) is disodium;[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate.

What is the SMILES notation for disodium;[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate?

The canonical SMILES for disodium;[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate is Cn1cc(NC(=O)c2csc(-c3cnn(COP(=O)([O-])[O-])c3)n2)c(-c2ccccn2)n1.[Na+].[Na+].

What is the InChIKey of disodium;[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate?

The InChIKey is SPZVISKCVMTSBT-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H16N7O5PS.2Na/c1-23-8-13(15(22-23)12-4-2-3-5-18-12)20-16(25)14-9-31-17(21-14)11-6-19-24(7-11)10-29-30(26,27)28;;/h2-9H,10H2,1H3,(H,20,25)(H2,26,27,28);;/q;2*+1/p-2.

What are the key properties of disodium;[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate?

disodium;[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate has a molecular weight of 505.36 g/mol, XLogP of -5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate is sourced from PubChem (CID 140749503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).