2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid

C13H18N4O2S — CID 107464246

IUPAC2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCCc1nn(C)cc1-n1c(CC)cnc1SCC(=O)O
InChIInChI=1S/C13H18N4O2S/c1-4-9-6-14-13(20-8-12(18)19)17(9)11-7-16(3)15-10(11)5-2/h6-7H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyXFXRAYXRDQNTIA-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.91
Rot. Bonds6

About 2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid

2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 107464246) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid
PubChem CID107464246
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCCc1nn(C)cc1-n1c(CC)cnc1SCC(=O)O
InChIInChI=1S/C13H18N4O2S/c1-4-9-6-14-13(20-8-12(18)19)17(9)11-7-16(3)15-10(11)5-2/h6-7H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyXFXRAYXRDQNTIA-UHFFFAOYSA-N
XLogP1.91
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 115991383
2-[5-ethyl-1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 81345387
2-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]sulfanylacetic acid
CID 107463985
2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 102806767
2-[1-(4-chloro-2-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81337231
2-[5-ethyl-1-(1-propan-2-ylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid
CID 81337587
2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81344552
2-[1-(4-bromo-2,6-difluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81344499
2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81343707
2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81336694
2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81343262
2-(1-cyclohexyl-5-ethylimidazol-2-yl)sulfanylacetic acid
CID 81337465

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid (CID 107464246) is 2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid is CCc1nn(C)cc1-n1c(CC)cnc1SCC(=O)O.
What is the InChIKey of 2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is XFXRAYXRDQNTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-4-9-6-14-13(20-8-12(18)19)17(9)11-7-16(3)15-10(11)5-2/h6-7H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid?
2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 294.38 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 107464246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).