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

C76H76Br10Cl5F3N18O30P6 — CID 163548363

IUPAC1-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;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);[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane
SMILESC.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(Cl)c2F)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
InChIInChI=1S/2C13H13Br2ClN3O5P.C13H13ClF2N3O5P.2C12H11Br2ClN3O5P.C12H11Br2FN3O5P.CH4/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;1-6-3-4-9(8(15)5-6)17-13(20)11-10(16)12(14)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
InChIKeyFGYRBLLFERYEGR-UHFFFAOYSA-N
MW2940.68 g/mol
LogP22.69
Rot. Bonds30

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

1-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;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);[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane (PubChem CID 163548363) has the molecular formula C76H76Br10Cl5F3N18O30P6 and a molecular weight of 2940.68 g/mol. Its IUPAC name is 1-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;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);[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane.

Molecular Properties

Compound Name1-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;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);[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane
PubChem CID163548363
Molecular FormulaC76H76Br10Cl5F3N18O30P6
Molecular Weight2940.68 g/mol
Exact Mass2927.36
IUPAC Name1-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;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);[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane
SMILESC.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(Cl)c2F)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
InChIInChI=1S/2C13H13Br2ClN3O5P.C13H13ClF2N3O5P.2C12H11Br2ClN3O5P.C12H11Br2FN3O5P.CH4/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;1-6-3-4-9(8(15)5-6)17-13(20)11-10(16)12(14)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
InChIKeyFGYRBLLFERYEGR-UHFFFAOYSA-N
XLogP22.69
TPSA682.08 Ų
H-Bond Donors18
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002940.68
LogP ≤ 522.69
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;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);[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane?
The IUPAC name of 1-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;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);[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane (CID 163548363) is 1-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;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);[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane.
What is the SMILES notation for 1-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;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);[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane?
The canonical SMILES for 1-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;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);[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(Cl)c2F)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 1-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;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);[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane?
The InChIKey is FGYRBLLFERYEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13Br2ClN3O5P.C13H13ClF2N3O5P.2C12H11Br2ClN3O5P.C12H11Br2FN3O5P.CH4/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;1-6-3-4-9(8(15)5-6)17-13(20)11-10(16)12(14)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 1-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;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);[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane?
1-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;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);[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane has a molecular weight of 2940.68 g/mol, XLogP of 22.69, 30 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate;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);[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methyl dihydrogen phosphate;methane is sourced from PubChem (CID 163548363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).