methyl 8-(4-bromophenyl)-4,7-dimethyl-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

C15H15BrN4O2 — CID 135616388

IUPACmethyl 8-(4-bromophenyl)-4,7-dimethyl-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCOC(=O)C1=C(C)n2nc(C)c(-c3ccc(Br)cc3)c2NN1
InChIInChI=1S/C15H15BrN4O2/c1-8-12(10-4-6-11(16)7-5-10)14-18-17-13(15(21)22-3)9(2)20(14)19-8/h4-7,17-18H,1-3H3
InChIKeyDAYVPAIMMHEJPC-UHFFFAOYSA-N
MW363.22 g/mol
LogP2.91
Rot. Bonds2

About methyl 8-(4-bromophenyl)-4,7-dimethyl-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

methyl 8-(4-bromophenyl)-4,7-dimethyl-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (PubChem CID 135616388) has the molecular formula C15H15BrN4O2 and a molecular weight of 363.22 g/mol. Its IUPAC name is methyl 8-(4-bromophenyl)-4,7-dimethyl-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-(4-bromophenyl)-4,7-dimethyl-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
PubChem CID135616388
Molecular FormulaC15H15BrN4O2
Molecular Weight363.22 g/mol
Exact Mass362.04
IUPAC Namemethyl 8-(4-bromophenyl)-4,7-dimethyl-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCOC(=O)C1=C(C)n2nc(C)c(-c3ccc(Br)cc3)c2NN1
InChIInChI=1S/C15H15BrN4O2/c1-8-12(10-4-6-11(16)7-5-10)14-18-17-13(15(21)22-3)9(2)20(14)19-8/h4-7,17-18H,1-3H3
InChIKeyDAYVPAIMMHEJPC-UHFFFAOYSA-N
XLogP2.91
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 8-(4-bromophenyl)-4,7-dimethyl-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(4-bromophenyl)-4,7-dimethyl-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of methyl 8-(4-bromophenyl)-4,7-dimethyl-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (CID 135616388) is methyl 8-(4-bromophenyl)-4,7-dimethyl-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for methyl 8-(4-bromophenyl)-4,7-dimethyl-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for methyl 8-(4-bromophenyl)-4,7-dimethyl-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is COC(=O)C1=C(C)n2nc(C)c(-c3ccc(Br)cc3)c2NN1.
What is the InChIKey of methyl 8-(4-bromophenyl)-4,7-dimethyl-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The InChIKey is DAYVPAIMMHEJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O2/c1-8-12(10-4-6-11(16)7-5-10)14-18-17-13(15(21)22-3)9(2)20(14)19-8/h4-7,17-18H,1-3H3.
What are the key properties of methyl 8-(4-bromophenyl)-4,7-dimethyl-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
methyl 8-(4-bromophenyl)-4,7-dimethyl-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate has a molecular weight of 363.22 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4-bromophenyl)-4,7-dimethyl-1,2-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 135616388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).