2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid

C13H20N4O2S — CID 79297696

IUPAC2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCCC(C)Cn1c(SCC(=O)O)nc2c(C)nn(C)c21
InChIInChI=1S/C13H20N4O2S/c1-5-8(2)6-17-12-11(9(3)15-16(12)4)14-13(17)20-7-10(18)19/h8H,5-7H2,1-4H3,(H,18,19)
InChIKeyADTJAKYABIJNFY-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.30
Rot. Bonds6

About 2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid

2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (PubChem CID 79297696) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
PubChem CID79297696
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCCC(C)Cn1c(SCC(=O)O)nc2c(C)nn(C)c21
InChIInChI=1S/C13H20N4O2S/c1-5-8(2)6-17-12-11(9(3)15-16(12)4)14-13(17)20-7-10(18)19/h8H,5-7H2,1-4H3,(H,18,19)
InChIKeyADTJAKYABIJNFY-UHFFFAOYSA-N
XLogP2.30
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1,3-dimethyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79274551
2-(1,3-dimethyl-6-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid
CID 79297343
2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79300390
5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole
CID 79288113
2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79274054
2-[1,3-dimethyl-6-(1,2-oxazol-3-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 81176669
2-[1,3-dimethyl-6-(1,2-oxazol-5-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 106419632
2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836728
2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79282554
2-[6-(2-cyclopropylethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79280314
2-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 28915024
2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114875273

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (CID 79297696) is 2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is CCC(C)Cn1c(SCC(=O)O)nc2c(C)nn(C)c21.
What is the InChIKey of 2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is ADTJAKYABIJNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-5-8(2)6-17-12-11(9(3)15-16(12)4)14-13(17)20-7-10(18)19/h8H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 296.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 79297696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).