ethyl 7-(4-bromophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

C15H13BrN4O2 — CID 653172

IUPACethyl 7-(4-bromophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2cc(-c3ccc(Br)cc3)nn2c1C
InChIInChI=1S/C15H13BrN4O2/c1-3-22-15(21)14-9(2)20-13(17-18-14)8-12(19-20)10-4-6-11(16)7-5-10/h4-8H,3H2,1-2H3
InChIKeyHOMMVERZIPMCBN-UHFFFAOYSA-N
MW361.20 g/mol
LogP3.04
Rot. Bonds3

About ethyl 7-(4-bromophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

ethyl 7-(4-bromophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (PubChem CID 653172) has the molecular formula C15H13BrN4O2 and a molecular weight of 361.20 g/mol. Its IUPAC name is ethyl 7-(4-bromophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-bromophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
PubChem CID653172
Molecular FormulaC15H13BrN4O2
Molecular Weight361.20 g/mol
Exact Mass360.02
IUPAC Nameethyl 7-(4-bromophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2cc(-c3ccc(Br)cc3)nn2c1C
InChIInChI=1S/C15H13BrN4O2/c1-3-22-15(21)14-9(2)20-13(17-18-14)8-12(19-20)10-4-6-11(16)7-5-10/h4-8H,3H2,1-2H3
InChIKeyHOMMVERZIPMCBN-UHFFFAOYSA-N
XLogP3.04
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-bromophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 7-(4-bromophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (CID 653172) is ethyl 7-(4-bromophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for ethyl 7-(4-bromophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 7-(4-bromophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is CCOC(=O)c1nnc2cc(-c3ccc(Br)cc3)nn2c1C.
What is the InChIKey of ethyl 7-(4-bromophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The InChIKey is HOMMVERZIPMCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O2/c1-3-22-15(21)14-9(2)20-13(17-18-14)8-12(19-20)10-4-6-11(16)7-5-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 7-(4-bromophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
ethyl 7-(4-bromophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate has a molecular weight of 361.20 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-bromophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 653172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).