6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid

C12H10ClN3O4 — CID 81497583

IUPAC6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cnn(-c2nc(Cl)ccc2C(=O)O)c1
InChIInChI=1S/C12H10ClN3O4/c1-2-20-12(19)7-5-14-16(6-7)10-8(11(17)18)3-4-9(13)15-10/h3-6H,2H2,1H3,(H,17,18)
InChIKeyOEFGUDIEICZDAF-UHFFFAOYSA-N
MW295.68 g/mol
LogP1.80
Rot. Bonds4

About 6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid

6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid (PubChem CID 81497583) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is 6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid
PubChem CID81497583
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cnn(-c2nc(Cl)ccc2C(=O)O)c1
InChIInChI=1S/C12H10ClN3O4/c1-2-20-12(19)7-5-14-16(6-7)10-8(11(17)18)3-4-9(13)15-10/h3-6H,2H2,1H3,(H,17,18)
InChIKeyOEFGUDIEICZDAF-UHFFFAOYSA-N
XLogP1.80
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate
CID 81497796
2-(4-ethoxycarbonylpyrazol-1-yl)-4,6-dimethylpyridine-3-carboxylic acid
CID 81496106
ethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate
CID 114070657
ethyl 1-(6-amino-5-chloropyrimidin-4-yl)pyrazole-4-carboxylate
CID 114049975
ethyl 1-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-4-carboxylate
CID 81495243
1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365495
ethyl 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylate
CID 81498331
ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
CID 81499002
ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate
CID 81499001
ethyl 1-(2,6-difluorophenyl)pyrazole-4-carboxylate
CID 135154885
ethyl 1-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate
CID 102919264
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid (CID 81497583) is 6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid is CCOC(=O)c1cnn(-c2nc(Cl)ccc2C(=O)O)c1.
What is the InChIKey of 6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid?
The InChIKey is OEFGUDIEICZDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c1-2-20-12(19)7-5-14-16(6-7)10-8(11(17)18)3-4-9(13)15-10/h3-6H,2H2,1H3,(H,17,18).
What are the key properties of 6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid?
6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid has a molecular weight of 295.68 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 81497583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).