2-[(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methoxymethyl]-1,3-thiazole

C11H14N4O3S2 — CID 134073347

IUPAC2-[(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methoxymethyl]-1,3-thiazole
SMILESCS(=O)(=O)N1Cc2[nH]nc(COCc3nccs3)c2C1
InChIInChI=1S/C11H14N4O3S2/c1-20(16,17)15-4-8-9(5-15)13-14-10(8)6-18-7-11-12-2-3-19-11/h2-3H,4-7H2,1H3,(H,13,14)
InChIKeyIFGSPAFZFWXNFV-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.86
Rot. Bonds5

About 2-[(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methoxymethyl]-1,3-thiazole

2-[(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methoxymethyl]-1,3-thiazole (PubChem CID 134073347) has the molecular formula C11H14N4O3S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methoxymethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methoxymethyl]-1,3-thiazole
PubChem CID134073347
Molecular FormulaC11H14N4O3S2
Molecular Weight314.39 g/mol
Exact Mass314.05
IUPAC Name2-[(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methoxymethyl]-1,3-thiazole
SMILESCS(=O)(=O)N1Cc2[nH]nc(COCc3nccs3)c2C1
InChIInChI=1S/C11H14N4O3S2/c1-20(16,17)15-4-8-9(5-15)13-14-10(8)6-18-7-11-12-2-3-19-11/h2-3H,4-7H2,1H3,(H,13,14)
InChIKeyIFGSPAFZFWXNFV-UHFFFAOYSA-N
XLogP0.86
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methoxymethyl]-1,3-thiazole?
The IUPAC name of 2-[(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methoxymethyl]-1,3-thiazole (CID 134073347) is 2-[(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methoxymethyl]-1,3-thiazole.
What is the SMILES notation for 2-[(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methoxymethyl]-1,3-thiazole?
The canonical SMILES for 2-[(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methoxymethyl]-1,3-thiazole is CS(=O)(=O)N1Cc2[nH]nc(COCc3nccs3)c2C1.
What is the InChIKey of 2-[(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methoxymethyl]-1,3-thiazole?
The InChIKey is IFGSPAFZFWXNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S2/c1-20(16,17)15-4-8-9(5-15)13-14-10(8)6-18-7-11-12-2-3-19-11/h2-3H,4-7H2,1H3,(H,13,14).
What are the key properties of 2-[(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methoxymethyl]-1,3-thiazole?
2-[(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methoxymethyl]-1,3-thiazole has a molecular weight of 314.39 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methoxymethyl]-1,3-thiazole is sourced from PubChem (CID 134073347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).