methyl 4,5-dibromo-1H-pyrazole-3-carboxylate

C5H4Br2N2O2 — CID 17024855

IUPACmethyl 4,5-dibromo-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(Br)c1Br
InChIInChI=1S/C5H4Br2N2O2/c1-11-5(10)3-2(6)4(7)9-8-3/h1H3,(H,8,9)
InChIKeyNUJPLZBLMLUFFT-UHFFFAOYSA-N
MW283.91 g/mol
LogP1.72
Rot. Bonds1

About methyl 4,5-dibromo-1H-pyrazole-3-carboxylate

methyl 4,5-dibromo-1H-pyrazole-3-carboxylate (PubChem CID 17024855) has the molecular formula C5H4Br2N2O2 and a molecular weight of 283.91 g/mol. Its IUPAC name is methyl 4,5-dibromo-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dibromo-1H-pyrazole-3-carboxylate
PubChem CID17024855
Molecular FormulaC5H4Br2N2O2
Molecular Weight283.91 g/mol
Exact Mass281.86
IUPAC Namemethyl 4,5-dibromo-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(Br)c1Br
InChIInChI=1S/C5H4Br2N2O2/c1-11-5(10)3-2(6)4(7)9-8-3/h1H3,(H,8,9)
InChIKeyNUJPLZBLMLUFFT-UHFFFAOYSA-N
XLogP1.72
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.91
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dibromo-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 4,5-dibromo-1H-pyrazole-3-carboxylate (CID 17024855) is methyl 4,5-dibromo-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4,5-dibromo-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 4,5-dibromo-1H-pyrazole-3-carboxylate is COC(=O)c1n[nH]c(Br)c1Br.
What is the InChIKey of methyl 4,5-dibromo-1H-pyrazole-3-carboxylate?
The InChIKey is NUJPLZBLMLUFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Br2N2O2/c1-11-5(10)3-2(6)4(7)9-8-3/h1H3,(H,8,9).
What are the key properties of methyl 4,5-dibromo-1H-pyrazole-3-carboxylate?
methyl 4,5-dibromo-1H-pyrazole-3-carboxylate has a molecular weight of 283.91 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dibromo-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 17024855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).