ethyl 5-bromo-1H-pyrazole-3-carboxylate

C6H7BrN2O2 — CID 56956185

IUPACethyl 5-bromo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(Br)[nH]n1
InChIInChI=1S/C6H7BrN2O2/c1-2-11-6(10)4-3-5(7)9-8-4/h3H,2H2,1H3,(H,8,9)
InChIKeyWTWIBLHEPZYWRK-UHFFFAOYSA-N
MW219.04 g/mol
LogP1.35
Rot. Bonds2

About ethyl 5-bromo-1H-pyrazole-3-carboxylate

ethyl 5-bromo-1H-pyrazole-3-carboxylate (PubChem CID 56956185) has the molecular formula C6H7BrN2O2 and a molecular weight of 219.04 g/mol. Its IUPAC name is ethyl 5-bromo-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1H-pyrazole-3-carboxylate
PubChem CID56956185
Molecular FormulaC6H7BrN2O2
Molecular Weight219.04 g/mol
Exact Mass217.97
IUPAC Nameethyl 5-bromo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(Br)[nH]n1
InChIInChI=1S/C6H7BrN2O2/c1-2-11-6(10)4-3-5(7)9-8-4/h3H,2H2,1H3,(H,8,9)
InChIKeyWTWIBLHEPZYWRK-UHFFFAOYSA-N
XLogP1.35
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-1H-pyrazole-3-carboxylate (CID 56956185) is ethyl 5-bromo-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(Br)[nH]n1.
What is the InChIKey of ethyl 5-bromo-1H-pyrazole-3-carboxylate?
The InChIKey is WTWIBLHEPZYWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2/c1-2-11-6(10)4-3-5(7)9-8-4/h3H,2H2,1H3,(H,8,9).
What are the key properties of ethyl 5-bromo-1H-pyrazole-3-carboxylate?
ethyl 5-bromo-1H-pyrazole-3-carboxylate has a molecular weight of 219.04 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 56956185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).