3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate

C22H23BrN6O4 — CID 160828524

IUPAC3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate
SMILESBrc1cccnc1.CCOC(=O)c1cn[nH]c1.CCOC(=O)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C11H11N3O2.C6H8N2O2.C5H4BrN/c1-2-16-11(15)9-6-13-14(8-9)10-4-3-5-12-7-10;1-2-10-6(9)5-3-7-8-4-5;6-5-2-1-3-7-4-5/h3-8H,2H2,1H3;3-4H,2H2,1H3,(H,7,8);1-4H
InChIKeySGMNKRMZJSYUAS-UHFFFAOYSA-N
MW515.37 g/mol
LogP3.87
Rot. Bonds5

About 3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate

3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate (PubChem CID 160828524) has the molecular formula C22H23BrN6O4 and a molecular weight of 515.37 g/mol. Its IUPAC name is 3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate
PubChem CID160828524
Molecular FormulaC22H23BrN6O4
Molecular Weight515.37 g/mol
Exact Mass514.10
IUPAC Name3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate
SMILESBrc1cccnc1.CCOC(=O)c1cn[nH]c1.CCOC(=O)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C11H11N3O2.C6H8N2O2.C5H4BrN/c1-2-16-11(15)9-6-13-14(8-9)10-4-3-5-12-7-10;1-2-10-6(9)5-3-7-8-4-5;6-5-2-1-3-7-4-5/h3-8H,2H2,1H3;3-4H,2H2,1H3,(H,7,8);1-4H
InChIKeySGMNKRMZJSYUAS-UHFFFAOYSA-N
XLogP3.87
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate
CID 161346983
5-bromo-2-(trifluoromethyl)pyridine;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate
CID 161665434
ethyl 3-bromo-1-(pyridin-3-yl)-1H-pyrazole-4-carboxylate
CID 86705846
Ethyl 1-(3-bromopyrazolo[1,5-a]pyridin-5-yl)pyrazole-4-carboxylate
CID 154690875
Ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate
CID 157264591
3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate
CID 158121313
4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate
CID 158653650
Ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine
CID 159094650
Ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine
CID 159341662
3-bromopyridine;ethyl 5-methyl-1H-pyrazole-4-carboxylate;ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate
CID 160642461
Ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 160719929
Ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate?
The IUPAC name of 3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate (CID 160828524) is 3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate.
What is the SMILES notation for 3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate?
The canonical SMILES for 3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate is Brc1cccnc1.CCOC(=O)c1cn[nH]c1.CCOC(=O)c1cnn(-c2cccnc2)c1.
What is the InChIKey of 3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate?
The InChIKey is SGMNKRMZJSYUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2.C6H8N2O2.C5H4BrN/c1-2-16-11(15)9-6-13-14(8-9)10-4-3-5-12-7-10;1-2-10-6(9)5-3-7-8-4-5;6-5-2-1-3-7-4-5/h3-8H,2H2,1H3;3-4H,2H2,1H3,(H,7,8);1-4H.
What are the key properties of 3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate?
3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate has a molecular weight of 515.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate is sourced from PubChem (CID 160828524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).