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

C11H14N4O2S — CID 82873043

IUPAC2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1Cc1ccn(C)n1
InChIInChI=1S/C11H14N4O2S/c1-8-5-12-11(18-7-10(16)17)15(8)6-9-3-4-14(2)13-9/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyIDPSVRWMEPIXED-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.15
Rot. Bonds5

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

2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 82873043) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID82873043
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1Cc1ccn(C)n1
InChIInChI=1S/C11H14N4O2S/c1-8-5-12-11(18-7-10(16)17)15(8)6-9-3-4-14(2)13-9/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyIDPSVRWMEPIXED-UHFFFAOYSA-N
XLogP1.15
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 82873043) is 2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1Cc1ccn(C)n1.
What is the InChIKey of 2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is IDPSVRWMEPIXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-8-5-12-11(18-7-10(16)17)15(8)6-9-3-4-14(2)13-9/h3-5H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 266.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 82873043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).