1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone

C14H10BrClN4O — CID 4224560

IUPAC1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone
SMILESCC(=O)c1nnc2c(Br)c(-c3ccc(Cl)cc3)nn2c1C
InChIInChI=1S/C14H10BrClN4O/c1-7-12(8(2)21)17-18-14-11(15)13(19-20(7)14)9-3-5-10(16)6-4-9/h3-6H,1-2H3
InChIKeyMDPUIFLSWQHHBF-UHFFFAOYSA-N
MW365.62 g/mol
LogP3.72
Rot. Bonds2

About 1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone

1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone (PubChem CID 4224560) has the molecular formula C14H10BrClN4O and a molecular weight of 365.62 g/mol. Its IUPAC name is 1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone
PubChem CID4224560
Molecular FormulaC14H10BrClN4O
Molecular Weight365.62 g/mol
Exact Mass363.97
IUPAC Name1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone
SMILESCC(=O)c1nnc2c(Br)c(-c3ccc(Cl)cc3)nn2c1C
InChIInChI=1S/C14H10BrClN4O/c1-7-12(8(2)21)17-18-14-11(15)13(19-20(7)14)9-3-5-10(16)6-4-9/h3-6H,1-2H3
InChIKeyMDPUIFLSWQHHBF-UHFFFAOYSA-N
XLogP3.72
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.62
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone?
The IUPAC name of 1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone (CID 4224560) is 1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone.
What is the SMILES notation for 1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone?
The canonical SMILES for 1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone is CC(=O)c1nnc2c(Br)c(-c3ccc(Cl)cc3)nn2c1C.
What is the InChIKey of 1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone?
The InChIKey is MDPUIFLSWQHHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN4O/c1-7-12(8(2)21)17-18-14-11(15)13(19-20(7)14)9-3-5-10(16)6-4-9/h3-6H,1-2H3.
What are the key properties of 1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone?
1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone has a molecular weight of 365.62 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone is sourced from PubChem (CID 4224560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).