methyl 5-bromo-1,4-dimethylpyrazole-3-carboxylate

C7H9BrN2O2 — CID 84696307

IUPACmethyl 5-bromo-1,4-dimethylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(Br)c1C
InChIInChI=1S/C7H9BrN2O2/c1-4-5(7(11)12-3)9-10(2)6(4)8/h1-3H3
InChIKeyMZOLRPPBSGPBAB-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.28
Rot. Bonds1

About methyl 5-bromo-1,4-dimethylpyrazole-3-carboxylate

methyl 5-bromo-1,4-dimethylpyrazole-3-carboxylate (PubChem CID 84696307) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is methyl 5-bromo-1,4-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1,4-dimethylpyrazole-3-carboxylate
PubChem CID84696307
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Namemethyl 5-bromo-1,4-dimethylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(Br)c1C
InChIInChI=1S/C7H9BrN2O2/c1-4-5(7(11)12-3)9-10(2)6(4)8/h1-3H3
InChIKeyMZOLRPPBSGPBAB-UHFFFAOYSA-N
XLogP1.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1,4-dimethylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-bromo-1,4-dimethylpyrazole-3-carboxylate (CID 84696307) is methyl 5-bromo-1,4-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1,4-dimethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1,4-dimethylpyrazole-3-carboxylate is COC(=O)c1nn(C)c(Br)c1C.
What is the InChIKey of methyl 5-bromo-1,4-dimethylpyrazole-3-carboxylate?
The InChIKey is MZOLRPPBSGPBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-4-5(7(11)12-3)9-10(2)6(4)8/h1-3H3.
What are the key properties of methyl 5-bromo-1,4-dimethylpyrazole-3-carboxylate?
methyl 5-bromo-1,4-dimethylpyrazole-3-carboxylate has a molecular weight of 233.06 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1,4-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 84696307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).