1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate

C12H10BrClF2N3O5P — CID 154649883

IUPAC1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
SMILESCC(OP(=O)(O)O)n1nc(Cl)c(Br)c1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C12H10BrClF2N3O5P/c1-5(24-25(21,22)23)19-10(9(13)11(14)18-19)12(20)17-8-3-2-6(15)4-7(8)16/h2-5H,1H3,(H,17,20)(H2,21,22,23)
InChIKeyWXLGJHYHHDCMOY-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.46
Rot. Bonds5

About 1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate

1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate (PubChem CID 154649883) has the molecular formula C12H10BrClF2N3O5P and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
PubChem CID154649883
Molecular FormulaC12H10BrClF2N3O5P
Molecular Weight460.56 g/mol
Exact Mass458.92
IUPAC Name1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
SMILESCC(OP(=O)(O)O)n1nc(Cl)c(Br)c1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C12H10BrClF2N3O5P/c1-5(24-25(21,22)23)19-10(9(13)11(14)18-19)12(20)17-8-3-2-6(15)4-7(8)16/h2-5H,1H3,(H,17,20)(H2,21,22,23)
InChIKeyWXLGJHYHHDCMOY-UHFFFAOYSA-N
XLogP3.46
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
CID 154649932
1-[3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
CID 154650000
[4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid
CID 154649889
N-(2,4-difluorophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685919
[4-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate
CID 154650017
4-bromo-N-(2,4-difluorophenyl)-3,5-dimethoxybenzamide
CID 26586057
2-chloro-N-(2,4-difluorophenyl)furan-3-carboxamide
CID 106685284
2,6-dichloro-N-(2,4-difluorophenyl)pyridine-4-carboxamide
CID 26722050
5-chloro-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625143
2-N-(2,4-difluorophenyl)-4-N-propan-2-ylpyridine-2,4-dicarboxamide
CID 109078181
1-N,4-N-bis(2,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 3596826
4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid
CID 170083983

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate?
The IUPAC name of 1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate (CID 154649883) is 1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate.
What is the SMILES notation for 1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate?
The canonical SMILES for 1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate is CC(OP(=O)(O)O)n1nc(Cl)c(Br)c1C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate?
The InChIKey is WXLGJHYHHDCMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClF2N3O5P/c1-5(24-25(21,22)23)19-10(9(13)11(14)18-19)12(20)17-8-3-2-6(15)4-7(8)16/h2-5H,1H3,(H,17,20)(H2,21,22,23).
What are the key properties of 1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate?
1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate has a molecular weight of 460.56 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 154649883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).