2-[5-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol

C17H23N3O2S — CID 99932266

IUPAC2-[5-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol
SMILESOCCn1ncc2c1CN(Cc1ccc([C@H]3CCCCO3)s1)C2
InChIInChI=1S/C17H23N3O2S/c21-7-6-20-15-12-19(10-13(15)9-18-20)11-14-4-5-17(23-14)16-3-1-2-8-22-16/h4-5,9,16,21H,1-3,6-8,10-12H2/t16-/m1/s1
InChIKeyDBXBCLXAQCMROX-MRXNPFEDSA-N
MW333.46 g/mol
LogP2.69
Rot. Bonds5

About 2-[5-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol

2-[5-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol (PubChem CID 99932266) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[5-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol
PubChem CID99932266
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name2-[5-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol
SMILESOCCn1ncc2c1CN(Cc1ccc([C@H]3CCCCO3)s1)C2
InChIInChI=1S/C17H23N3O2S/c21-7-6-20-15-12-19(10-13(15)9-18-20)11-14-4-5-17(23-14)16-3-1-2-8-22-16/h4-5,9,16,21H,1-3,6-8,10-12H2/t16-/m1/s1
InChIKeyDBXBCLXAQCMROX-MRXNPFEDSA-N
XLogP2.69
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
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-[5-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[5-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol (CID 99932266) is 2-[5-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol is OCCn1ncc2c1CN(Cc1ccc([C@H]3CCCCO3)s1)C2.
What is the InChIKey of 2-[5-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol?
The InChIKey is DBXBCLXAQCMROX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23N3O2S/c21-7-6-20-15-12-19(10-13(15)9-18-20)11-14-4-5-17(23-14)16-3-1-2-8-22-16/h4-5,9,16,21H,1-3,6-8,10-12H2/t16-/m1/s1.
What are the key properties of 2-[5-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol?
2-[5-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol has a molecular weight of 333.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol is sourced from PubChem (CID 99932266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).