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

C76H76Br12Cl4F2N18O30P6 — CID 158995747

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

bis(1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate);bis([4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate);1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane (PubChem CID 158995747) has the molecular formula C76H76Br12Cl4F2N18O30P6 and a molecular weight of 3046.04 g/mol. Its IUPAC name is bis(1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate);bis([4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate);1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane.

Molecular Properties

• Compound Name: bis(1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate);bis([4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate);1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane
• PubChem CID: 158995747
• Molecular Formula: C76H76Br12Cl4F2N18O30P6
• Molecular Weight: 3046.04 g/mol
• Exact Mass: 3031.23
• IUPAC Name: bis(1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate);bis([4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate);1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane
• SMILES: C.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)c(Br)c2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)c(Br)c2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)c(Br)c2Br)c(F)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)c(Br)c2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)c(Br)c2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)c(Br)c2Br)c(F)c1
• InChI: InChI=1S/2C13H13Br2ClN3O5P.C13H13Br2FN3O5P.2C12H11Br2ClN3O5P.C12H11Br2FN3O5P.CH4/c3*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;3*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;/h3*3-5,7H,1-2H3,(H,17,20)(H2,21,22,23);3*2-4H,5H2,1H3,(H,16,19)(H2,20,21,22);1H4
• InChIKey: JQSIFAWRPJCMAA-UHFFFAOYSA-N
• XLogP: 23.42
• TPSA: 682.08 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3046.04
LogP ≤ 5	23.42
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate);bis([4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate);1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane (CID 158995747) is bis(1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate);bis([4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate);1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane.

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

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

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

The InChIKey is JQSIFAWRPJCMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13Br2ClN3O5P.C13H13Br2FN3O5P.2C12H11Br2ClN3O5P.C12H11Br2FN3O5P.CH4/c3*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;3*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;/h3*3-5,7H,1-2H3,(H,17,20)(H2,21,22,23);3*2-4H,5H2,1H3,(H,16,19)(H2,20,21,22);1H4.

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

bis(1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate);bis([4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate);1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane has a molecular weight of 3046.04 g/mol, XLogP of 23.42, 30 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate);bis([4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate);1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane is sourced from PubChem (CID 158995747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).