8-bromo-4-(4-chlorophenyl)-3-diethoxyphosphoryl-7-methylpyrazolo[5,1-c][1,2,4]triazine

C16H17BrClN4O3P — CID 15401276

IUPAC8-bromo-4-(4-chlorophenyl)-3-diethoxyphosphoryl-7-methylpyrazolo[5,1-c][1,2,4]triazine
SMILESCCOP(=O)(OCC)c1nnc2c(Br)c(C)nn2c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H17BrClN4O3P/c1-4-24-26(23,25-5-2)16-14(11-6-8-12(18)9-7-11)22-15(19-20-16)13(17)10(3)21-22/h6-9H,4-5H2,1-3H3
InChIKeyUGEJNUFNYHMUOY-UHFFFAOYSA-N
MW459.67 g/mol
LogP4.41
Rot. Bonds6

About 8-bromo-4-(4-chlorophenyl)-3-diethoxyphosphoryl-7-methylpyrazolo[5,1-c][1,2,4]triazine

8-bromo-4-(4-chlorophenyl)-3-diethoxyphosphoryl-7-methylpyrazolo[5,1-c][1,2,4]triazine (PubChem CID 15401276) has the molecular formula C16H17BrClN4O3P and a molecular weight of 459.67 g/mol. Its IUPAC name is 8-bromo-4-(4-chlorophenyl)-3-diethoxyphosphoryl-7-methylpyrazolo[5,1-c][1,2,4]triazine.

Molecular Properties

Compound Name8-bromo-4-(4-chlorophenyl)-3-diethoxyphosphoryl-7-methylpyrazolo[5,1-c][1,2,4]triazine
PubChem CID15401276
Molecular FormulaC16H17BrClN4O3P
Molecular Weight459.67 g/mol
Exact Mass457.99
IUPAC Name8-bromo-4-(4-chlorophenyl)-3-diethoxyphosphoryl-7-methylpyrazolo[5,1-c][1,2,4]triazine
SMILESCCOP(=O)(OCC)c1nnc2c(Br)c(C)nn2c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H17BrClN4O3P/c1-4-24-26(23,25-5-2)16-14(11-6-8-12(18)9-7-11)22-15(19-20-16)13(17)10(3)21-22/h6-9H,4-5H2,1-3H3
InChIKeyUGEJNUFNYHMUOY-UHFFFAOYSA-N
XLogP4.41
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.67
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 8-(4-chlorophenyl)-7-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17228359
1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone
CID 4224560
6-(4-chlorophenyl)-5-diethoxyphosphorylimidazo[2,1-b][1,3]thiazole
CID 132516195
ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate
CID 58763925
5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
CID 10623456
1-chloro-4-[(4-chlorophenyl)-ethoxyphosphoryl]benzene
CID 23280250
4-[4-bromo-5-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzenesulfonamide
CID 23209697
ethyl 3-(4-chlorophenyl)-7-(methoxymethyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 126142439
[2-(4-chlorophenyl)phenyl]-ethoxyphosphinic acid
CID 118483667
ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17035637
1-chloro-4-[ethoxy(ethyl)phosphoryl]sulfanylbenzene
CID 3046596
(4-chlorophenyl) 4-bromo-1-ethyl-3-methylpyrazole-5-carboxylate
CID 2744347

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-(4-chlorophenyl)-3-diethoxyphosphoryl-7-methylpyrazolo[5,1-c][1,2,4]triazine?
The IUPAC name of 8-bromo-4-(4-chlorophenyl)-3-diethoxyphosphoryl-7-methylpyrazolo[5,1-c][1,2,4]triazine (CID 15401276) is 8-bromo-4-(4-chlorophenyl)-3-diethoxyphosphoryl-7-methylpyrazolo[5,1-c][1,2,4]triazine.
What is the SMILES notation for 8-bromo-4-(4-chlorophenyl)-3-diethoxyphosphoryl-7-methylpyrazolo[5,1-c][1,2,4]triazine?
The canonical SMILES for 8-bromo-4-(4-chlorophenyl)-3-diethoxyphosphoryl-7-methylpyrazolo[5,1-c][1,2,4]triazine is CCOP(=O)(OCC)c1nnc2c(Br)c(C)nn2c1-c1ccc(Cl)cc1.
What is the InChIKey of 8-bromo-4-(4-chlorophenyl)-3-diethoxyphosphoryl-7-methylpyrazolo[5,1-c][1,2,4]triazine?
The InChIKey is UGEJNUFNYHMUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN4O3P/c1-4-24-26(23,25-5-2)16-14(11-6-8-12(18)9-7-11)22-15(19-20-16)13(17)10(3)21-22/h6-9H,4-5H2,1-3H3.
What are the key properties of 8-bromo-4-(4-chlorophenyl)-3-diethoxyphosphoryl-7-methylpyrazolo[5,1-c][1,2,4]triazine?
8-bromo-4-(4-chlorophenyl)-3-diethoxyphosphoryl-7-methylpyrazolo[5,1-c][1,2,4]triazine has a molecular weight of 459.67 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-(4-chlorophenyl)-3-diethoxyphosphoryl-7-methylpyrazolo[5,1-c][1,2,4]triazine is sourced from PubChem (CID 15401276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).