methyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate

C10H12BrN5O2 — CID 103107644

IUPACmethyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2c(Br)c(C)nn2C)nn1
InChIInChI=1S/C10H12BrN5O2/c1-6-9(11)8(15(2)13-6)5-16-4-7(12-14-16)10(17)18-3/h4H,5H2,1-3H3
InChIKeyDMYUADYGWUJXLF-UHFFFAOYSA-N
MW314.14 g/mol
LogP0.92
Rot. Bonds3

About methyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate

methyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate (PubChem CID 103107644) has the molecular formula C10H12BrN5O2 and a molecular weight of 314.14 g/mol. Its IUPAC name is methyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
PubChem CID103107644
Molecular FormulaC10H12BrN5O2
Molecular Weight314.14 g/mol
Exact Mass313.02
IUPAC Namemethyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2c(Br)c(C)nn2C)nn1
InChIInChI=1S/C10H12BrN5O2/c1-6-9(11)8(15(2)13-6)5-16-4-7(12-14-16)10(17)18-3/h4H,5H2,1-3H3
InChIKeyDMYUADYGWUJXLF-UHFFFAOYSA-N
XLogP0.92
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate (CID 103107644) is methyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate is COC(=O)c1cn(Cc2c(Br)c(C)nn2C)nn1.
What is the InChIKey of methyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate?
The InChIKey is DMYUADYGWUJXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5O2/c1-6-9(11)8(15(2)13-6)5-16-4-7(12-14-16)10(17)18-3/h4H,5H2,1-3H3.
What are the key properties of methyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate?
methyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate has a molecular weight of 314.14 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103107644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).