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

C14H22N4O2S — CID 79274551

IUPAC2-[1,3-dimethyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCc1nn(C)c2c1nc(SCC(=O)O)n2CCCC(C)C
InChIInChI=1S/C14H22N4O2S/c1-9(2)6-5-7-18-13-12(10(3)16-17(13)4)15-14(18)21-8-11(19)20/h9H,5-8H2,1-4H3,(H,19,20)
InChIKeyIIAQCCQIOBPPPA-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.69
Rot. Bonds7

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

2-[1,3-dimethyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (PubChem CID 79274551) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[1,3-dimethyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1,3-dimethyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
PubChem CID79274551
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name2-[1,3-dimethyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCc1nn(C)c2c1nc(SCC(=O)O)n2CCCC(C)C
InChIInChI=1S/C14H22N4O2S/c1-9(2)6-5-7-18-13-12(10(3)16-17(13)4)15-14(18)21-8-11(19)20/h9H,5-8H2,1-4H3,(H,19,20)
InChIKeyIIAQCCQIOBPPPA-UHFFFAOYSA-N
XLogP2.69
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1,3-dimethyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (CID 79274551) is 2-[1,3-dimethyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1,3-dimethyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1,3-dimethyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is Cc1nn(C)c2c1nc(SCC(=O)O)n2CCCC(C)C.
What is the InChIKey of 2-[1,3-dimethyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is IIAQCCQIOBPPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-9(2)6-5-7-18-13-12(10(3)16-17(13)4)15-14(18)21-8-11(19)20/h9H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 2-[1,3-dimethyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
2-[1,3-dimethyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 310.42 g/mol, XLogP of 2.69, 7 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-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 79274551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).