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

C6H8BrN3O2 — CID 138684384

IUPACmethyl 4-amino-3-bromo-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(Br)nn1C
InChIInChI=1S/C6H8BrN3O2/c1-10-4(6(11)12-2)3(8)5(7)9-10/h8H2,1-2H3
InChIKeyBIAFVLZPFZUNGW-UHFFFAOYSA-N
MW234.05 g/mol
LogP0.55
Rot. Bonds1

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

methyl 4-amino-3-bromo-1-methylpyrazole-5-carboxylate (PubChem CID 138684384) has the molecular formula C6H8BrN3O2 and a molecular weight of 234.05 g/mol. Its IUPAC name is methyl 4-amino-3-bromo-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-bromo-1-methylpyrazole-5-carboxylate
PubChem CID138684384
Molecular FormulaC6H8BrN3O2
Molecular Weight234.05 g/mol
Exact Mass232.98
IUPAC Namemethyl 4-amino-3-bromo-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(Br)nn1C
InChIInChI=1S/C6H8BrN3O2/c1-10-4(6(11)12-2)3(8)5(7)9-10/h8H2,1-2H3
InChIKeyBIAFVLZPFZUNGW-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-bromo-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-bromo-1-methylpyrazole-5-carboxylate (CID 138684384) is methyl 4-amino-3-bromo-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-bromo-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-bromo-1-methylpyrazole-5-carboxylate is COC(=O)c1c(N)c(Br)nn1C.
What is the InChIKey of methyl 4-amino-3-bromo-1-methylpyrazole-5-carboxylate?
The InChIKey is BIAFVLZPFZUNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O2/c1-10-4(6(11)12-2)3(8)5(7)9-10/h8H2,1-2H3.
What are the key properties of methyl 4-amino-3-bromo-1-methylpyrazole-5-carboxylate?
methyl 4-amino-3-bromo-1-methylpyrazole-5-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-3-bromo-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 138684384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).