methyl 4-amino-5-bromo-1-methylpyrazole-3-carboxylate

C6H8BrN3O2 — CID 105493885

IUPACmethyl 4-amino-5-bromo-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(Br)c1N
InChIInChI=1S/C6H8BrN3O2/c1-10-5(7)3(8)4(9-10)6(11)12-2/h8H2,1-2H3
InChIKeyMLROJTLOZIADLI-UHFFFAOYSA-N
MW234.05 g/mol
LogP0.55
Rot. Bonds1

About methyl 4-amino-5-bromo-1-methylpyrazole-3-carboxylate

methyl 4-amino-5-bromo-1-methylpyrazole-3-carboxylate (PubChem CID 105493885) has the molecular formula C6H8BrN3O2 and a molecular weight of 234.05 g/mol. Its IUPAC name is methyl 4-amino-5-bromo-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-bromo-1-methylpyrazole-3-carboxylate
PubChem CID105493885
Molecular FormulaC6H8BrN3O2
Molecular Weight234.05 g/mol
Exact Mass232.98
IUPAC Namemethyl 4-amino-5-bromo-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(Br)c1N
InChIInChI=1S/C6H8BrN3O2/c1-10-5(7)3(8)4(9-10)6(11)12-2/h8H2,1-2H3
InChIKeyMLROJTLOZIADLI-UHFFFAOYSA-N
XLogP0.55
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-amino-1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 20715109
Methyl 4-bromo-5-fluoro-1-methyl-1H-pyrazole-3-carboxylate
CID 168166659
methyl 4-amino-1,5-dimethyl-1H-pyrazole-3-carboxylate
CID 19622696
Methyl 5-bromo-1,4-dimethyl-1H-pyrazole-3-carboxylate
CID 84696307
Methyl 4-amino-3-bromo-1H-pyrazole-5-carboxylate
CID 92134045
Methyl 4-amino-3-bromo-1-methylpyrazole-5-carboxylate
CID 138684384
4-Amino-3-bromo-1-methylpyrazole-5-carboxylic acid
CID 142751988
Methyl 4-amino-3-bromo-1-[[2-(trimethylsilyl)ethoxy]methyl]-1H-pyrazole-5-carboxylate
CID 149666318
Methyl 3-bromo-4-iodo-1-methylpyrazole-5-carboxylate
CID 170432289
Ethane;methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate
CID 170618719
Methyl 1-(2-aminoethyl)-3-bromo-4-nitropyrazole-5-carboxylate;hydrochloride
CID 176387972
Methyl 5-bromo-4-formyl-1-methylpyrazole-3-carboxylate
CID 177913868

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-bromo-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-5-bromo-1-methylpyrazole-3-carboxylate (CID 105493885) is methyl 4-amino-5-bromo-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-bromo-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-bromo-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)c(Br)c1N.
What is the InChIKey of methyl 4-amino-5-bromo-1-methylpyrazole-3-carboxylate?
The InChIKey is MLROJTLOZIADLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O2/c1-10-5(7)3(8)4(9-10)6(11)12-2/h8H2,1-2H3.
What are the key properties of methyl 4-amino-5-bromo-1-methylpyrazole-3-carboxylate?
methyl 4-amino-5-bromo-1-methylpyrazole-3-carboxylate has a molecular weight of 234.05 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-bromo-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 105493885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).