1-[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;1-[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate

C50H48Br2Cl6F4N12O20P4 — CID 159112606

About 1-[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;1-[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate

1-[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;1-[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate (PubChem CID 159112606) has the molecular formula C50H48Br2Cl6F4N12O20P4 and a molecular weight of 1709.41 g/mol. Its IUPAC name is 1-[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;1-[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 1-[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;1-[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate
• PubChem CID: 159112606
• Molecular Formula: C50H48Br2Cl6F4N12O20P4
• Molecular Weight: 1709.41 g/mol
• Exact Mass: 1703.85
• IUPAC Name: 1-[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;1-[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate
• SMILES: Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)c(Cl)c2Br)c(F)c1.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)c(Cl)c2Cl)c(F)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)c(Cl)c2Br)c(F)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)c(Cl)c2Cl)c(F)c1
• InChI: InChI=1S/C13H13BrClFN3O5P.C13H13Cl2FN3O5P.C12H11BrClFN3O5P.C12H11Cl2FN3O5P/c2*1-6-3-4-9(8(16)5-6)17-13(20)11-10(14)12(15)19(18-11)7(2)24-25(21,22)23;2*1-6-2-3-8(7(15)4-6)16-12(19)10-9(13)11(14)18(17-10)5-23-24(20,21)22/h2*3-5,7H,1-2H3,(H,17,20)(H2,21,22,23);2*2-4H,5H2,1H3,(H,16,19)(H2,20,21,22)
• InChIKey: KERLDNDSZBZIMK-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 454.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1709.41
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;1-[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate?

The IUPAC name of 1-[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;1-[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate (CID 159112606) is 1-[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;1-[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for 1-[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;1-[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for 1-[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;1-[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate is Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)c(Cl)c2Br)c(F)c1.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)c(Cl)c2Cl)c(F)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)c(Cl)c2Br)c(F)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)c(Cl)c2Cl)c(F)c1.

What is the InChIKey of 1-[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;1-[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate?

The InChIKey is KERLDNDSZBZIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClFN3O5P.C13H13Cl2FN3O5P.C12H11BrClFN3O5P.C12H11Cl2FN3O5P/c2*1-6-3-4-9(8(16)5-6)17-13(20)11-10(14)12(15)19(18-11)7(2)24-25(21,22)23;2*1-6-2-3-8(7(15)4-6)16-12(19)10-9(13)11(14)18(17-10)5-23-24(20,21)22/h2*3-5,7H,1-2H3,(H,17,20)(H2,21,22,23);2*2-4H,5H2,1H3,(H,16,19)(H2,20,21,22).

What are the key properties of 1-[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;1-[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate?

1-[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;1-[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 1709.41 g/mol, XLogP of 13.17, 20 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4-bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;1-[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 159112606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).