ethyl 4-bromo-3-pyridin-2-yl-1H-pyrazole-5-carboxylate

C11H10BrN3O2 — CID 614069

IUPACethyl 4-bromo-3-pyridin-2-yl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ccccn2)c1Br
InChIInChI=1S/C11H10BrN3O2/c1-2-17-11(16)10-8(12)9(14-15-10)7-5-3-4-6-13-7/h3-6H,2H2,1H3,(H,14,15)
InChIKeyDCUSSKAYZUFCBW-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.41
Rot. Bonds3

About ethyl 4-bromo-3-pyridin-2-yl-1H-pyrazole-5-carboxylate

ethyl 4-bromo-3-pyridin-2-yl-1H-pyrazole-5-carboxylate (PubChem CID 614069) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is ethyl 4-bromo-3-pyridin-2-yl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-3-pyridin-2-yl-1H-pyrazole-5-carboxylate
PubChem CID614069
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Nameethyl 4-bromo-3-pyridin-2-yl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ccccn2)c1Br
InChIInChI=1S/C11H10BrN3O2/c1-2-17-11(16)10-8(12)9(14-15-10)7-5-3-4-6-13-7/h3-6H,2H2,1H3,(H,14,15)
InChIKeyDCUSSKAYZUFCBW-UHFFFAOYSA-N
XLogP2.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-pyridin-2-yl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-bromo-3-pyridin-2-yl-1H-pyrazole-5-carboxylate (CID 614069) is ethyl 4-bromo-3-pyridin-2-yl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-bromo-3-pyridin-2-yl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-bromo-3-pyridin-2-yl-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(-c2ccccn2)c1Br.
What is the InChIKey of ethyl 4-bromo-3-pyridin-2-yl-1H-pyrazole-5-carboxylate?
The InChIKey is DCUSSKAYZUFCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-2-17-11(16)10-8(12)9(14-15-10)7-5-3-4-6-13-7/h3-6H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 4-bromo-3-pyridin-2-yl-1H-pyrazole-5-carboxylate?
ethyl 4-bromo-3-pyridin-2-yl-1H-pyrazole-5-carboxylate has a molecular weight of 296.12 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-pyridin-2-yl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 614069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).