2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid

C11H14N4O2S — CID 80688800

IUPAC2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCn1cc(CCn2ccnc2SCC(=O)O)cn1
InChIInChI=1S/C11H14N4O2S/c1-14-7-9(6-13-14)2-4-15-5-3-12-11(15)18-8-10(16)17/h3,5-7H,2,4,8H2,1H3,(H,16,17)
InChIKeySNEYKHQBVHZDLF-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.04
Rot. Bonds6

About 2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid

2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 80688800) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID80688800
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCn1cc(CCn2ccnc2SCC(=O)O)cn1
InChIInChI=1S/C11H14N4O2S/c1-14-7-9(6-13-14)2-4-15-5-3-12-11(15)18-8-10(16)17/h3,5-7H,2,4,8H2,1H3,(H,16,17)
InChIKeySNEYKHQBVHZDLF-UHFFFAOYSA-N
XLogP1.04
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 114173906
1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbaldehyde
CID 103005379
2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 62992165
1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide
CID 103015046
2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 114516191
2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 61167069
2-[1-(3-ethoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 29063800
2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 62117001
2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid
CID 63318633
2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 63829418
2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 29063664
2-[1-(2-methylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 62694795

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid (CID 80688800) is 2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid is Cn1cc(CCn2ccnc2SCC(=O)O)cn1.
What is the InChIKey of 2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is SNEYKHQBVHZDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-14-7-9(6-13-14)2-4-15-5-3-12-11(15)18-8-10(16)17/h3,5-7H,2,4,8H2,1H3,(H,16,17).
What are the key properties of 2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 266.33 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 80688800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).