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

C14H20N4O2S — CID 115991383

IUPAC2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCCc1nn(C)cc1Cn1c(CC)cnc1SCC(=O)O
InChIInChI=1S/C14H20N4O2S/c1-4-11-6-15-14(21-9-13(19)20)18(11)8-10-7-17(3)16-12(10)5-2/h6-7H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyBSYXXUBZYOXVKT-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.97
Rot. Bonds7

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

2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 115991383) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID115991383
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCCc1nn(C)cc1Cn1c(CC)cnc1SCC(=O)O
InChIInChI=1S/C14H20N4O2S/c1-4-11-6-15-14(21-9-13(19)20)18(11)8-10-7-17(3)16-12(10)5-2/h6-7H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyBSYXXUBZYOXVKT-UHFFFAOYSA-N
XLogP1.97
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid
CID 107464246
2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115991774
2-[1-[(2,4-difluorophenyl)methyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81344371
2-[5-ethyl-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337462
2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81336694
2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337418
2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 106376072
2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81345577
2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337581
2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81345227
2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 83114588
2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81336568

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 115991383) is 2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid is CCc1nn(C)cc1Cn1c(CC)cnc1SCC(=O)O.
What is the InChIKey of 2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is BSYXXUBZYOXVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-4-11-6-15-14(21-9-13(19)20)18(11)8-10-7-17(3)16-12(10)5-2/h6-7H,4-5,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 308.41 g/mol, XLogP of 1.97, 7 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)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 115991383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).