1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylic acid

C12H8ClN3O3 — CID 86602665

IUPAC1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylic acid
SMILESC#CCOc1cc(C(=O)O)n(-c2ncccc2Cl)n1
InChIInChI=1S/C12H8ClN3O3/c1-2-6-19-10-7-9(12(17)18)16(15-10)11-8(13)4-3-5-14-11/h1,3-5,7H,6H2,(H,17,18)
InChIKeyXJUVIYQVOYLUEX-UHFFFAOYSA-N
MW277.67 g/mol
LogP1.63
Rot. Bonds4

About 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylic acid

1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylic acid (PubChem CID 86602665) has the molecular formula C12H8ClN3O3 and a molecular weight of 277.67 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylic acid
PubChem CID86602665
Molecular FormulaC12H8ClN3O3
Molecular Weight277.67 g/mol
Exact Mass277.03
IUPAC Name1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylic acid
SMILESC#CCOc1cc(C(=O)O)n(-c2ncccc2Cl)n1
InChIInChI=1S/C12H8ClN3O3/c1-2-6-19-10-7-9(12(17)18)16(15-10)11-8(13)4-3-5-14-11/h1,3-5,7H,6H2,(H,17,18)
InChIKeyXJUVIYQVOYLUEX-UHFFFAOYSA-N
XLogP1.63
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Chloro-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxylic acid
CID 21107332
Methyl 1-(3-chloropyridin-2-yl)-3-(hydroxymethyl)-1H-pyrazole-5-carboxylate
CID 53235501
1-(3-chloropyridin-2-yl)-3-methoxy-1H-pyrazole-5-carboxylic acid
CID 50989286
Ethyl 1-(3-chloropyridin-2-yl)-3-(hydroxymethyl)-1H-pyrazole-5-carboxylate
CID 53240402
1-(3-chloro-2-pyridinyl)-3-methyl-1H-pyrazole-5-carboxylic acid
CID 66853849
ethyl 1-(3-chloro-2-pyridinyl)-3-(2-propynyloxy)-1H-pyrazole-5-carboxylate
CID 86602666
Ethyl 1-(3-chloropyridin-2-yl)-3-methoxy-1h-pyrazole-5-carboxylate
CID 129733186
3-Acetoxy-1-(3-chloropyridin-2-yl)-1h-pyrazole-5-carboxylic
CID 129823853
1-(3-Chloropyridin-2-yl)-3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylic acid
CID 21113385
Ethyl 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate
CID 21113392
1-[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
CID 57474416
1-[1-(3-Chloro-2-pyridinyl)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-5-yl]ethanone
CID 57780256

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylic acid (CID 86602665) is 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylic acid is C#CCOc1cc(C(=O)O)n(-c2ncccc2Cl)n1.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylic acid?
The InChIKey is XJUVIYQVOYLUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O3/c1-2-6-19-10-7-9(12(17)18)16(15-10)11-8(13)4-3-5-14-11/h1,3-5,7H,6H2,(H,17,18).
What are the key properties of 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylic acid?
1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylic acid has a molecular weight of 277.67 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylic acid is sourced from PubChem (CID 86602665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).