disodium;[4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] dihydrogen phosphate;hydride

C18H15F5N3Na2O5P — CID 173016525

About disodium;[4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] dihydrogen phosphate;hydride

disodium;[4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] dihydrogen phosphate;hydride (PubChem CID 173016525) has the molecular formula C18H15F5N3Na2O5P and a molecular weight of 525.28 g/mol. Its IUPAC name is disodium;[4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] dihydrogen phosphate;hydride.

Molecular Properties

• Compound Name: disodium;[4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] dihydrogen phosphate;hydride
• PubChem CID: 173016525
• Molecular Formula: C18H15F5N3Na2O5P
• Molecular Weight: 525.28 g/mol
• Exact Mass: 525.05
• IUPAC Name: disodium;[4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] dihydrogen phosphate;hydride
• SMILES: O=C(Nc1ccn(Cc2ccc(OP(=O)(O)O)cc2C(F)(F)F)n1)c1c(F)cccc1F.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C18H13F5N3O5P.2Na.2H/c19-13-2-1-3-14(20)16(13)17(27)24-15-6-7-26(25-15)9-10-4-5-11(31-32(28,29)30)8-12(10)18(21,22)23;;;;/h1-8H,9H2,(H,24,25,27)(H2,28,29,30);;;;/q;2*+1;2*-1
• InChIKey: WPOFPDNPNIYGJH-UHFFFAOYSA-N
• XLogP: -1.81
• TPSA: 113.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.28
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] dihydrogen phosphate;hydride?

The IUPAC name of disodium;[4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] dihydrogen phosphate;hydride (CID 173016525) is disodium;[4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] dihydrogen phosphate;hydride.

What is the SMILES notation for disodium;[4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] dihydrogen phosphate;hydride?

The canonical SMILES for disodium;[4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] dihydrogen phosphate;hydride is O=C(Nc1ccn(Cc2ccc(OP(=O)(O)O)cc2C(F)(F)F)n1)c1c(F)cccc1F.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;[4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] dihydrogen phosphate;hydride?

The InChIKey is WPOFPDNPNIYGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N3O5P.2Na.2H/c19-13-2-1-3-14(20)16(13)17(27)24-15-6-7-26(25-15)9-10-4-5-11(31-32(28,29)30)8-12(10)18(21,22)23;;;;/h1-8H,9H2,(H,24,25,27)(H2,28,29,30);;;;/q;2*+1;2*-1.

What are the key properties of disodium;[4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] dihydrogen phosphate;hydride?

disodium;[4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] dihydrogen phosphate;hydride has a molecular weight of 525.28 g/mol, XLogP of -1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] dihydrogen phosphate;hydride is sourced from PubChem (CID 173016525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).