[2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate

C20H23ClN5O7P — CID 175278092

About [2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate

[2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate (PubChem CID 175278092) has the molecular formula C20H23ClN5O7P and a molecular weight of 511.86 g/mol. Its IUPAC name is [2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate.

Molecular Properties

• Compound Name: [2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate
• PubChem CID: 175278092
• Molecular Formula: C20H23ClN5O7P
• Molecular Weight: 511.86 g/mol
• Exact Mass: 511.10
• IUPAC Name: [2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate
• SMILES: COP(=O)(OC)OCC(CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cnn(C)c2)c1=O
• InChI: InChI=1S/C20H23ClN5O7P/c1-25-10-16(9-22-25)26-20(29)17(8-18(24-26)13-4-6-14(21)7-5-13)19(28)23-15(11-27)12-33-34(30,31-2)32-3/h4-10,15,27H,11-12H2,1-3H3,(H,23,28)
• InChIKey: CZRDBTXMASREKO-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 146.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.86
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate?

The IUPAC name of [2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate (CID 175278092) is [2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate.

What is the SMILES notation for [2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate?

The canonical SMILES for [2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate is COP(=O)(OC)OCC(CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cnn(C)c2)c1=O.

What is the InChIKey of [2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate?

The InChIKey is CZRDBTXMASREKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN5O7P/c1-25-10-16(9-22-25)26-20(29)17(8-18(24-26)13-4-6-14(21)7-5-13)19(28)23-15(11-27)12-33-34(30,31-2)32-3/h4-10,15,27H,11-12H2,1-3H3,(H,23,28).

What are the key properties of [2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate?

[2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate has a molecular weight of 511.86 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate is sourced from PubChem (CID 175278092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).