1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid

C11H10ClN3O3 — CID 90391350

IUPAC1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid
SMILESCCOc1cc(C(=O)O)n(-c2ncccc2Cl)n1
InChIInChI=1S/C11H10ClN3O3/c1-2-18-9-6-8(11(16)17)15(14-9)10-7(12)4-3-5-13-10/h3-6H,2H2,1H3,(H,16,17)
InChIKeyLMEQSLAGGWUUOU-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.02
Rot. Bonds4

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

1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid (PubChem CID 90391350) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid
PubChem CID90391350
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid
SMILESCCOc1cc(C(=O)O)n(-c2ncccc2Cl)n1
InChIInChI=1S/C11H10ClN3O3/c1-2-18-9-6-8(11(16)17)15(14-9)10-7(12)4-3-5-13-10/h3-6H,2H2,1H3,(H,16,17)
InChIKeyLMEQSLAGGWUUOU-UHFFFAOYSA-N
XLogP2.02
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
CID 21113385
1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylic acid
CID 58320703
3-(2-bromoethoxy)-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl chloride
CID 141357210
1-(3-chloro-2-pyridinyl)-3-(nitrosomethyl)pyrazole-5-carboxylic acid
CID 123366023
1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid
CID 118413128
ethyl 3-amino-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
CID 58591624
2-(3-chloro-2-pyridinyl)pyrazole-3-carboxylic acid
CID 66853862
ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate
CID 70831964
1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid
CID 141425381
pentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
CID 59549392
3-[(4-chloroindazol-1-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid
CID 167472705
1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid
CID 67289880

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid (CID 90391350) is 1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid is CCOc1cc(C(=O)O)n(-c2ncccc2Cl)n1.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid?
The InChIKey is LMEQSLAGGWUUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-2-18-9-6-8(11(16)17)15(14-9)10-7(12)4-3-5-13-10/h3-6H,2H2,1H3,(H,16,17).
What are the key properties of 1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid?
1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid has a molecular weight of 267.67 g/mol, XLogP of 2.02, 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-ethoxypyrazole-5-carboxylic acid is sourced from PubChem (CID 90391350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).