methyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate

C6H7BrN2O2 — CID 84684254

IUPACmethyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(Br)c1C
InChIInChI=1S/C6H7BrN2O2/c1-3-4(6(10)11-2)8-9-5(3)7/h1-2H3,(H,8,9)
InChIKeyMYXBGWOVGGXULH-UHFFFAOYSA-N
MW219.04 g/mol
LogP1.27
Rot. Bonds1

About methyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate

methyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate (PubChem CID 84684254) has the molecular formula C6H7BrN2O2 and a molecular weight of 219.04 g/mol. Its IUPAC name is methyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate
PubChem CID84684254
Molecular FormulaC6H7BrN2O2
Molecular Weight219.04 g/mol
Exact Mass217.97
IUPAC Namemethyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(Br)c1C
InChIInChI=1S/C6H7BrN2O2/c1-3-4(6(10)11-2)8-9-5(3)7/h1-2H3,(H,8,9)
InChIKeyMYXBGWOVGGXULH-UHFFFAOYSA-N
XLogP1.27
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate (CID 84684254) is methyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate is COC(=O)c1n[nH]c(Br)c1C.
What is the InChIKey of methyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is MYXBGWOVGGXULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2/c1-3-4(6(10)11-2)8-9-5(3)7/h1-2H3,(H,8,9).
What are the key properties of methyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate?
methyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 219.04 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 84684254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).