ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate

C7H8Br2N2O2 — CID 24799526

IUPACethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Br)nn(C)c1Br
InChIInChI=1S/C7H8Br2N2O2/c1-3-13-7(12)4-5(8)10-11(2)6(4)9/h3H2,1-2H3
InChIKeyHSIBNRIZSHOSIM-UHFFFAOYSA-N
MW311.96 g/mol
LogP2.12
Rot. Bonds2

About ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate

ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate (PubChem CID 24799526) has the molecular formula C7H8Br2N2O2 and a molecular weight of 311.96 g/mol. Its IUPAC name is ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
PubChem CID24799526
Molecular FormulaC7H8Br2N2O2
Molecular Weight311.96 g/mol
Exact Mass309.90
IUPAC Nameethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Br)nn(C)c1Br
InChIInChI=1S/C7H8Br2N2O2/c1-3-13-7(12)4-5(8)10-11(2)6(4)9/h3H2,1-2H3
InChIKeyHSIBNRIZSHOSIM-UHFFFAOYSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.96
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-bromo-1-methyl-5-morpholin-4-ylpyrazole-4-carboxylate
CID 118690377
ethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate
CID 166936948
ethyl 3,5-dibromo-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]pyrazole-4-carboxylate
CID 176831859
ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate
CID 130115155
ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate
CID 164538576
ethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate
CID 140700864
ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate
CID 56926832
ethyl 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 52563002
ethyl 2-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 71742950
ethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 56926831
ethyl 1-amino-3,5-dimethylpyrazole-4-carboxylate
CID 70386750
ethyl 5-amino-3-cyclopentyl-1-methylpyrazole-4-carboxylate
CID 22309729

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate (CID 24799526) is ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate is CCOC(=O)c1c(Br)nn(C)c1Br.
What is the InChIKey of ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate?
The InChIKey is HSIBNRIZSHOSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Br2N2O2/c1-3-13-7(12)4-5(8)10-11(2)6(4)9/h3H2,1-2H3.
What are the key properties of ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate?
ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate has a molecular weight of 311.96 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 24799526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).