2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid

C12H17N5O3S — CID 79282554

IUPAC2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCCCc1nn(C)c2c1nc(SCC(=O)O)n2CC(N)=O
InChIInChI=1S/C12H17N5O3S/c1-3-4-7-10-11(16(2)15-7)17(5-8(13)18)12(14-10)21-6-9(19)20/h3-6H2,1-2H3,(H2,13,18)(H,19,20)
InChIKeyUJUWPCQZGTZULN-UHFFFAOYSA-N
MW311.37 g/mol
LogP0.38
Rot. Bonds7

About 2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid

2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (PubChem CID 79282554) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
PubChem CID79282554
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCCCc1nn(C)c2c1nc(SCC(=O)O)n2CC(N)=O
InChIInChI=1S/C12H17N5O3S/c1-3-4-7-10-11(16(2)15-7)17(5-8(13)18)12(14-10)21-6-9(19)20/h3-6H2,1-2H3,(H2,13,18)(H,19,20)
InChIKeyUJUWPCQZGTZULN-UHFFFAOYSA-N
XLogP0.38
TPSA116.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid with MolForge

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Related Compounds

2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79300390
2-[6-(2-cyclopropylethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79280314
2-(5-amino-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl)-N-ethylacetamide
CID 79305288
2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79297696
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate
CID 83203895
2-(1,3-dimethyl-6-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid
CID 79297343
3-(5-amino-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide
CID 79305021
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide
CID 79304895
2-[1,3-dimethyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79274551
2-[5-(2-chloroethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylacetamide
CID 79282579
1-methyl-6-(3-methyl-2-propan-2-ylbutyl)-3-propylimidazo[4,5-d]pyrazol-5-amine
CID 102906820
6-(2-ethylhexyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-amine
CID 107816990

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (CID 79282554) is 2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is CCCc1nn(C)c2c1nc(SCC(=O)O)n2CC(N)=O.
What is the InChIKey of 2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is UJUWPCQZGTZULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-3-4-7-10-11(16(2)15-7)17(5-8(13)18)12(14-10)21-6-9(19)20/h3-6H2,1-2H3,(H2,13,18)(H,19,20).
What are the key properties of 2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 311.37 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 79282554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).