2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid

C12H13N3O2S — CID 55040990

IUPAC2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESCCn1cc(CSc2cc(C(=O)O)ccn2)cn1
InChIInChI=1S/C12H13N3O2S/c1-2-15-7-9(6-14-15)8-18-11-5-10(12(16)17)3-4-13-11/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyBUDHSUNDMHFKCF-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.29
Rot. Bonds5

About 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid

2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid (PubChem CID 55040990) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid
PubChem CID55040990
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESCCn1cc(CSc2cc(C(=O)O)ccn2)cn1
InChIInChI=1S/C12H13N3O2S/c1-2-15-7-9(6-14-15)8-18-11-5-10(12(16)17)3-4-13-11/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyBUDHSUNDMHFKCF-UHFFFAOYSA-N
XLogP2.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-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

2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300099
2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 61301082
2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid
CID 113371472
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid
CID 55040942
2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 107041022
2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid
CID 82238192
2-(2-hydroxyethylsulfanyl)pyridine-4-carboxylic acid
CID 43409604
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 79772568
2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61482179
2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 64771602
2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid
CID 61300490
2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300468

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid (CID 55040990) is 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid is CCn1cc(CSc2cc(C(=O)O)ccn2)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid?
The InChIKey is BUDHSUNDMHFKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-15-7-9(6-14-15)8-18-11-5-10(12(16)17)3-4-13-11/h3-7H,2,8H2,1H3,(H,16,17).
What are the key properties of 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid?
2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 55040990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).