3-(5-chloro-3-pyridinyl)-4-ethyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid

C12H13ClN2O3 — CID 118270881

IUPAC3-(5-chloro-3-pyridinyl)-4-ethyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCCC1C(c2cncc(Cl)c2)=NOC1(C)C(=O)O
InChIInChI=1S/C12H13ClN2O3/c1-3-9-10(7-4-8(13)6-14-5-7)15-18-12(9,2)11(16)17/h4-6,9H,3H2,1-2H3,(H,16,17)
InChIKeyHOFLKTFZJFQRHT-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.34
Rot. Bonds3

About 3-(5-chloro-3-pyridinyl)-4-ethyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid

3-(5-chloro-3-pyridinyl)-4-ethyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 118270881) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-4-ethyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-4-ethyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID118270881
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name3-(5-chloro-3-pyridinyl)-4-ethyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCCC1C(c2cncc(Cl)c2)=NOC1(C)C(=O)O
InChIInChI=1S/C12H13ClN2O3/c1-3-9-10(7-4-8(13)6-14-5-7)15-18-12(9,2)11(16)17/h4-6,9H,3H2,1-2H3,(H,16,17)
InChIKeyHOFLKTFZJFQRHT-UHFFFAOYSA-N
XLogP2.34
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)-4-ethyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-4-ethyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid (CID 118270881) is 3-(5-chloro-3-pyridinyl)-4-ethyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-4-ethyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-4-ethyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid is CCC1C(c2cncc(Cl)c2)=NOC1(C)C(=O)O.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-4-ethyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is HOFLKTFZJFQRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-3-9-10(7-4-8(13)6-14-5-7)15-18-12(9,2)11(16)17/h4-6,9H,3H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-chloro-3-pyridinyl)-4-ethyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
3-(5-chloro-3-pyridinyl)-4-ethyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 268.70 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)-4-ethyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 118270881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).