2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid

C13H14N4O3S — CID 79274054

IUPAC2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCc1nn(C)c2c1nc(SCC(=O)O)n2Cc1ccco1
InChIInChI=1S/C13H14N4O3S/c1-8-11-12(16(2)15-8)17(6-9-4-3-5-20-9)13(14-11)21-7-10(18)19/h3-5H,6-7H2,1-2H3,(H,18,19)
InChIKeyWNZSIPGXYRCDMW-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.90
Rot. Bonds5

About 2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid

2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (PubChem CID 79274054) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
PubChem CID79274054
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCc1nn(C)c2c1nc(SCC(=O)O)n2Cc1ccco1
InChIInChI=1S/C13H14N4O3S/c1-8-11-12(16(2)15-8)17(6-9-4-3-5-20-9)13(14-11)21-7-10(18)19/h3-5H,6-7H2,1-2H3,(H,18,19)
InChIKeyWNZSIPGXYRCDMW-UHFFFAOYSA-N
XLogP1.90
TPSA86.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1,3-dimethyl-6-(1,2-oxazol-5-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 106419632
2-[1,3-dimethyl-6-(1,2-oxazol-3-ylmethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 81176669
2-[3-(furan-2-ylmethyl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 81141213
2-(1,3-dimethyl-6-prop-2-enylimidazo[4,5-d]pyrazol-5-yl)sulfanylacetic acid
CID 79297343
2-[1,3-dimethyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79274551
2-[[5-amino-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572197
5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79296895
5-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79296823
2-[6-fluoro-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 62376191
5-(1-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79296969
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3268432
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1154870

Frequently Asked Questions

What is the IUPAC name of 2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (CID 79274054) is 2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is Cc1nn(C)c2c1nc(SCC(=O)O)n2Cc1ccco1.
What is the InChIKey of 2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is WNZSIPGXYRCDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8-11-12(16(2)15-8)17(6-9-4-3-5-20-9)13(14-11)21-7-10(18)19/h3-5H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 306.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 79274054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).