1-[3,4-dichloro-5-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate

C12H10Cl4N3O5P — CID 154649992

IUPAC1-[3,4-dichloro-5-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
SMILESCC(OP(=O)(O)O)n1nc(Cl)c(Cl)c1C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl4N3O5P/c1-5(24-25(21,22)23)19-10(9(15)11(16)18-19)12(20)17-8-3-2-6(13)4-7(8)14/h2-5H,1H3,(H,17,20)(H2,21,22,23)
InChIKeyYPLDECJSNHSCBJ-UHFFFAOYSA-N
MW449.01 g/mol
LogP4.38
Rot. Bonds5

About 1-[3,4-dichloro-5-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate

1-[3,4-dichloro-5-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate (PubChem CID 154649992) has the molecular formula C12H10Cl4N3O5P and a molecular weight of 449.01 g/mol. Its IUPAC name is 1-[3,4-dichloro-5-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-[3,4-dichloro-5-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
PubChem CID154649992
Molecular FormulaC12H10Cl4N3O5P
Molecular Weight449.01 g/mol
Exact Mass446.91
IUPAC Name1-[3,4-dichloro-5-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
SMILESCC(OP(=O)(O)O)n1nc(Cl)c(Cl)c1C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl4N3O5P/c1-5(24-25(21,22)23)19-10(9(15)11(16)18-19)12(20)17-8-3-2-6(13)4-7(8)14/h2-5H,1H3,(H,17,20)(H2,21,22,23)
InChIKeyYPLDECJSNHSCBJ-UHFFFAOYSA-N
XLogP4.38
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.01
LogP ≤ 54.38
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-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
CID 154649883
1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate
CID 161268046
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
N-(2,4-dichlorophenyl)-3-propan-2-ylimidazole-4-carboxamide
CID 23162526
4-amino-N-(2,4-dichlorophenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43642744
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782622
N-(2,4-dichlorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285316
N-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyridine-3-carboxamide
CID 109223536
3,6-dichloro-N-(2,4-dichlorophenyl)pyridazine-4-carboxamide
CID 13456235
3,5-dibromo-N-(2,4-dichlorophenyl)-2-methoxybenzamide
CID 17111223
N-(2,4-dichlorophenyl)-4-(2-methylpropoxy)benzamide
CID 774907

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dichloro-5-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate?
The IUPAC name of 1-[3,4-dichloro-5-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate (CID 154649992) is 1-[3,4-dichloro-5-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate.
What is the SMILES notation for 1-[3,4-dichloro-5-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate?
The canonical SMILES for 1-[3,4-dichloro-5-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate is CC(OP(=O)(O)O)n1nc(Cl)c(Cl)c1C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[3,4-dichloro-5-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate?
The InChIKey is YPLDECJSNHSCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl4N3O5P/c1-5(24-25(21,22)23)19-10(9(15)11(16)18-19)12(20)17-8-3-2-6(13)4-7(8)14/h2-5H,1H3,(H,17,20)(H2,21,22,23).
What are the key properties of 1-[3,4-dichloro-5-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate?
1-[3,4-dichloro-5-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate has a molecular weight of 449.01 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dichloro-5-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 154649992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).