2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid

C11H14N4O2S — CID 102806767

IUPAC2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1nn(C)cc1-n1c(C)cnc1SCC(=O)O
InChIInChI=1S/C11H14N4O2S/c1-7-4-12-11(18-6-10(16)17)15(7)9-5-14(3)13-8(9)2/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyAQKRVTZULWPUDE-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.40
Rot. Bonds4

About 2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 102806767) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID102806767
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1nn(C)cc1-n1c(C)cnc1SCC(=O)O
InChIInChI=1S/C11H14N4O2S/c1-7-4-12-11(18-6-10(16)17)15(7)9-5-14(3)13-8(9)2/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyAQKRVTZULWPUDE-UHFFFAOYSA-N
XLogP1.40
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102807483
2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337282
2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337467
2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 81336663
2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid
CID 107464246
2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337054
2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337652
2-[1-(4-fluoro-2-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336427
2-[1-(4-bromo-2,6-dimethylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81343801
2-[1-(4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337040
2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337115
2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337721

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid (CID 102806767) is 2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid is Cc1nn(C)cc1-n1c(C)cnc1SCC(=O)O.
What is the InChIKey of 2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is AQKRVTZULWPUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-7-4-12-11(18-6-10(16)17)15(7)9-5-14(3)13-8(9)2/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 266.33 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 102806767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).