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

C12H13N5O3S — CID 106419632

IUPAC2-[1,3-dimethyl-6-(1,2-oxazol-5-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCc1nn(C)c2c1nc(SCC(=O)O)n2Cc1ccno1
InChIInChI=1S/C12H13N5O3S/c1-7-10-11(16(2)15-7)17(5-8-3-4-13-20-8)12(14-10)21-6-9(18)19/h3-4H,5-6H2,1-2H3,(H,18,19)
InChIKeyCJBSZJQGYPHSGZ-UHFFFAOYSA-N
MW307.34 g/mol
LogP1.29
Rot. Bonds5

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

2-[1,3-dimethyl-6-(1,2-oxazol-5-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (PubChem CID 106419632) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-[1,3-dimethyl-6-(1,2-oxazol-5-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1,3-dimethyl-6-(1,2-oxazol-5-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
PubChem CID106419632
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name2-[1,3-dimethyl-6-(1,2-oxazol-5-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCc1nn(C)c2c1nc(SCC(=O)O)n2Cc1ccno1
InChIInChI=1S/C12H13N5O3S/c1-7-10-11(16(2)15-7)17(5-8-3-4-13-20-8)12(14-10)21-6-9(18)19/h3-4H,5-6H2,1-2H3,(H,18,19)
InChIKeyCJBSZJQGYPHSGZ-UHFFFAOYSA-N
XLogP1.29
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1,3-dimethyl-6-(1,2-oxazol-5-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid with MolForge

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Related Compounds

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-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid
CID 79297343
2-[1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79297696
2-[1,3-dimethyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79274551
2-[4,6-dimethyl-1-(1,2-oxazol-5-ylmethyl)-2-oxopyrimidin-5-yl]acetic acid
CID 114186633
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-[6-(2-cyclopropylethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79280314
2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79277601
2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602485
2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55204408

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-6-(1,2-oxazol-5-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1,3-dimethyl-6-(1,2-oxazol-5-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (CID 106419632) is 2-[1,3-dimethyl-6-(1,2-oxazol-5-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1,3-dimethyl-6-(1,2-oxazol-5-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1,3-dimethyl-6-(1,2-oxazol-5-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is Cc1nn(C)c2c1nc(SCC(=O)O)n2Cc1ccno1.
What is the InChIKey of 2-[1,3-dimethyl-6-(1,2-oxazol-5-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is CJBSZJQGYPHSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-7-10-11(16(2)15-7)17(5-8-3-4-13-20-8)12(14-10)21-6-9(18)19/h3-4H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[1,3-dimethyl-6-(1,2-oxazol-5-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
2-[1,3-dimethyl-6-(1,2-oxazol-5-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 307.34 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-6-(1,2-oxazol-5-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 106419632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).