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

C8H13BrN2O2 — CID 169144775

IUPACethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate
SMILESCC.CCOC(=O)c1cc(Br)[nH]n1
InChIInChI=1S/C6H7BrN2O2.C2H6/c1-2-11-6(10)4-3-5(7)9-8-4;1-2/h3H,2H2,1H3,(H,8,9);1-2H3
InChIKeyMVUDVINTIUWLTH-UHFFFAOYSA-N
MW249.11 g/mol
LogP2.38
Rot. Bonds2

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

ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate (PubChem CID 169144775) has the molecular formula C8H13BrN2O2 and a molecular weight of 249.11 g/mol. Its IUPAC name is ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate
PubChem CID169144775
Molecular FormulaC8H13BrN2O2
Molecular Weight249.11 g/mol
Exact Mass248.02
IUPAC Nameethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate
SMILESCC.CCOC(=O)c1cc(Br)[nH]n1
InChIInChI=1S/C6H7BrN2O2.C2H6/c1-2-11-6(10)4-3-5(7)9-8-4;1-2/h3H,2H2,1H3,(H,8,9);1-2H3
InChIKeyMVUDVINTIUWLTH-UHFFFAOYSA-N
XLogP2.38
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 4-bromo-1H-pyrrole-2-carboxylate
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ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate
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5-cyclopentyl-1H-pyrazole-3-carboxylic acid;ethyl 5-cyclopentyl-1H-pyrazole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate?
The IUPAC name of ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate (CID 169144775) is ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate is CC.CCOC(=O)c1cc(Br)[nH]n1.
What is the InChIKey of ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate?
The InChIKey is MVUDVINTIUWLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2.C2H6/c1-2-11-6(10)4-3-5(7)9-8-4;1-2/h3H,2H2,1H3,(H,8,9);1-2H3.
What are the key properties of ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate?
ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate has a molecular weight of 249.11 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 169144775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).