2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid

C14H13N3O3S — CID 62409717

IUPAC2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCOCc1cc(SCC(=O)O)n(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C14H13N3O3S/c1-20-8-11-6-13(21-9-14(18)19)17(16-11)12-4-2-10(7-15)3-5-12/h2-6H,8-9H2,1H3,(H,18,19)
InChIKeyWCWUPLWNGSEOAA-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.07
Rot. Bonds6

About 2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid

2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 62409717) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID62409717
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCOCc1cc(SCC(=O)O)n(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C14H13N3O3S/c1-20-8-11-6-13(21-9-14(18)19)17(16-11)12-4-2-10(7-15)3-5-12/h2-6H,8-9H2,1H3,(H,18,19)
InChIKeyWCWUPLWNGSEOAA-UHFFFAOYSA-N
XLogP2.07
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid (CID 62409717) is 2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid is COCc1cc(SCC(=O)O)n(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is WCWUPLWNGSEOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-20-8-11-6-13(21-9-14(18)19)17(16-11)12-4-2-10(7-15)3-5-12/h2-6H,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid?
2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 303.34 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62409717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).