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

C11H14N4O2S — CID 79297343

IUPAC2-(1,3-dimethyl-6-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid
SMILESC=CCn1c(SCC(=O)O)nc2c(C)nn(C)c21
InChIInChI=1S/C11H14N4O2S/c1-4-5-15-10-9(7(2)13-14(10)3)12-11(15)18-6-8(16)17/h4H,1,5-6H2,2-3H3,(H,16,17)
InChIKeyDSNQOVPBNAIFKY-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.44
Rot. Bonds5

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

2-(1,3-dimethyl-6-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid (PubChem CID 79297343) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 2-(1,3-dimethyl-6-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1,3-dimethyl-6-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid
PubChem CID79297343
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name2-(1,3-dimethyl-6-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid
SMILESC=CCn1c(SCC(=O)O)nc2c(C)nn(C)c21
InChIInChI=1S/C11H14N4O2S/c1-4-5-15-10-9(7(2)13-14(10)3)12-11(15)18-6-8(16)17/h4H,1,5-6H2,2-3H3,(H,16,17)
InChIKeyDSNQOVPBNAIFKY-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79297696
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-(5-methyl-3-prop-2-enylimidazo[4,5-b]pyridin-2-yl)sulfanylacetic acid
CID 81138149
2-[6-(2-cyclopropylethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79280314
2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43670376
2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79300390
2-[6-(2-amino-2-oxoethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79282554
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602485

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-6-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid?
The IUPAC name of 2-(1,3-dimethyl-6-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid (CID 79297343) is 2-(1,3-dimethyl-6-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1,3-dimethyl-6-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1,3-dimethyl-6-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid is C=CCn1c(SCC(=O)O)nc2c(C)nn(C)c21.
What is the InChIKey of 2-(1,3-dimethyl-6-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid?
The InChIKey is DSNQOVPBNAIFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-4-5-15-10-9(7(2)13-14(10)3)12-11(15)18-6-8(16)17/h4H,1,5-6H2,2-3H3,(H,16,17).
What are the key properties of 2-(1,3-dimethyl-6-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid?
2-(1,3-dimethyl-6-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid has a molecular weight of 266.33 g/mol, XLogP of 1.44, 5 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-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid is sourced from PubChem (CID 79297343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).