ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate

C11H10BrN3O2 — CID 86705846

IUPACethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccnc2)nc1Br
InChIInChI=1S/C11H10BrN3O2/c1-2-17-11(16)9-7-15(14-10(9)12)8-4-3-5-13-6-8/h3-7H,2H2,1H3
InChIKeyJOTWKKPSRJQSRO-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.21
Rot. Bonds3

About ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate

ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate (PubChem CID 86705846) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate
PubChem CID86705846
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Nameethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccnc2)nc1Br
InChIInChI=1S/C11H10BrN3O2/c1-2-17-11(16)9-7-15(14-10(9)12)8-4-3-5-13-6-8/h3-7H,2H2,1H3
InChIKeyJOTWKKPSRJQSRO-UHFFFAOYSA-N
XLogP2.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate (CID 86705846) is ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2cccnc2)nc1Br.
What is the InChIKey of ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate?
The InChIKey is JOTWKKPSRJQSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-2-17-11(16)9-7-15(14-10(9)12)8-4-3-5-13-6-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate?
ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate has a molecular weight of 296.12 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate is sourced from PubChem (CID 86705846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).