3-(6-methoxy-2-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxylic acid

C16H23N3O4S — CID 123324898

IUPAC3-(6-methoxy-2-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxylic acid
SMILESCOc1cccc(-c2nn(COCCS(C)(C)C)cc2C(=O)O)n1
InChIInChI=1S/C16H23N3O4S/c1-22-14-7-5-6-13(17-14)15-12(16(20)21)10-19(18-15)11-23-8-9-24(2,3)4/h5-7,10H,8-9,11H2,1-4H3,(H,20,21)
InChIKeyNIURZZVEBVOHRA-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.32
Rot. Bonds8

About 3-(6-methoxy-2-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxylic acid

3-(6-methoxy-2-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxylic acid (PubChem CID 123324898) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-(6-methoxy-2-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(6-methoxy-2-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxylic acid
PubChem CID123324898
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name3-(6-methoxy-2-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxylic acid
SMILESCOc1cccc(-c2nn(COCCS(C)(C)C)cc2C(=O)O)n1
InChIInChI=1S/C16H23N3O4S/c1-22-14-7-5-6-13(17-14)15-12(16(20)21)10-19(18-15)11-23-8-9-24(2,3)4/h5-7,10H,8-9,11H2,1-4H3,(H,20,21)
InChIKeyNIURZZVEBVOHRA-UHFFFAOYSA-N
XLogP2.32
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-2-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-(6-methoxy-2-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxylic acid (CID 123324898) is 3-(6-methoxy-2-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(6-methoxy-2-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(6-methoxy-2-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxylic acid is COc1cccc(-c2nn(COCCS(C)(C)C)cc2C(=O)O)n1.
What is the InChIKey of 3-(6-methoxy-2-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxylic acid?
The InChIKey is NIURZZVEBVOHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-22-14-7-5-6-13(17-14)15-12(16(20)21)10-19(18-15)11-23-8-9-24(2,3)4/h5-7,10H,8-9,11H2,1-4H3,(H,20,21).
What are the key properties of 3-(6-methoxy-2-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxylic acid?
3-(6-methoxy-2-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-2-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 123324898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).