4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate

C22H23ClN6O4 — CID 162010450

IUPAC4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1.CCOC(=O)c1cnn(-c2ccncc2)c1.Clc1ccncc1
InChIInChI=1S/C11H11N3O2.C6H8N2O2.C5H4ClN/c1-2-16-11(15)9-7-13-14(8-9)10-3-5-12-6-4-10;1-2-10-6(9)5-3-7-8-4-5;6-5-1-3-7-4-2-5/h3-8H,2H2,1H3;3-4H,2H2,1H3,(H,7,8);1-4H
InChIKeyYTKBRVRHGSASFM-UHFFFAOYSA-N
MW470.92 g/mol
LogP3.77
Rot. Bonds5

About 4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate

4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate (PubChem CID 162010450) has the molecular formula C22H23ClN6O4 and a molecular weight of 470.92 g/mol. Its IUPAC name is 4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate
PubChem CID162010450
Molecular FormulaC22H23ClN6O4
Molecular Weight470.92 g/mol
Exact Mass470.15
IUPAC Name4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1.CCOC(=O)c1cnn(-c2ccncc2)c1.Clc1ccncc1
InChIInChI=1S/C11H11N3O2.C6H8N2O2.C5H4ClN/c1-2-16-11(15)9-7-13-14(8-9)10-3-5-12-6-4-10;1-2-10-6(9)5-3-7-8-4-5;6-5-1-3-7-4-2-5/h3-8H,2H2,1H3;3-4H,2H2,1H3,(H,7,8);1-4H
InChIKeyYTKBRVRHGSASFM-UHFFFAOYSA-N
XLogP3.77
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 160934301
ethyl5-chloro-1-(pyridin-4-yl)-1H-pyrazole-4-carboxylate
CID 19839464
ethyl 1-(2-chloropyridin-4-yl)-1H-pyrazole-4-carboxylate
CID 81499011
Ethyl 1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]pyrazole-4-carboxylate
CID 124158996
2-Chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate
CID 158309531
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
oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride
CID 159502473
4-chloropyrimidine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-2-ylpyrazole-4-carboxylate
CID 160377105
Ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 160719929
3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate
CID 160828524

Frequently Asked Questions

What is the IUPAC name of 4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate?
The IUPAC name of 4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate (CID 162010450) is 4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate.
What is the SMILES notation for 4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate?
The canonical SMILES for 4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1.CCOC(=O)c1cnn(-c2ccncc2)c1.Clc1ccncc1.
What is the InChIKey of 4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate?
The InChIKey is YTKBRVRHGSASFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2.C6H8N2O2.C5H4ClN/c1-2-16-11(15)9-7-13-14(8-9)10-3-5-12-6-4-10;1-2-10-6(9)5-3-7-8-4-5;6-5-1-3-7-4-2-5/h3-8H,2H2,1H3;3-4H,2H2,1H3,(H,7,8);1-4H.
What are the key properties of 4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate?
4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate has a molecular weight of 470.92 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate is sourced from PubChem (CID 162010450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).