3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine

C11H13IN4O — CID 125418917

IUPAC3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine
SMILESCc1cnc2c(n1)c(I)nn2[C@H]1CCCCO1
InChIInChI=1S/C11H13IN4O/c1-7-6-13-11-9(14-7)10(12)15-16(11)8-4-2-3-5-17-8/h6,8H,2-5H2,1H3/t8-/m1/s1
InChIKeyFGXYSDXXOHMLRP-MRVPVSSYSA-N
MW344.16 g/mol
LogP2.44
Rot. Bonds1

About 3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine

3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine (PubChem CID 125418917) has the molecular formula C11H13IN4O and a molecular weight of 344.16 g/mol. Its IUPAC name is 3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine
PubChem CID125418917
Molecular FormulaC11H13IN4O
Molecular Weight344.16 g/mol
Exact Mass344.01
IUPAC Name3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine
SMILESCc1cnc2c(n1)c(I)nn2[C@H]1CCCCO1
InChIInChI=1S/C11H13IN4O/c1-7-6-13-11-9(14-7)10(12)15-16(11)8-4-2-3-5-17-8/h6,8H,2-5H2,1H3/t8-/m1/s1
InChIKeyFGXYSDXXOHMLRP-MRVPVSSYSA-N
XLogP2.44
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine
CID 118988228
5-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
CID 121228950
5-iodo-3-methyl-1-(oxan-2-yl)pyrazole
CID 56776945
4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine
CID 121228915
7-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-b]pyridine
CID 121228987
6-chloro-3-iodo-4-methylsulfanyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine
CID 178107529
3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 57355918
(2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol
CID 146642398
ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 86678158
3-(chloromethyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine
CID 143866443
3-methyl-4-(1-methylpiperidin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-ol
CID 171465859
3-ethyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-ol
CID 171465891

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine?
The IUPAC name of 3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine (CID 125418917) is 3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine is Cc1cnc2c(n1)c(I)nn2[C@H]1CCCCO1.
What is the InChIKey of 3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine?
The InChIKey is FGXYSDXXOHMLRP-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13IN4O/c1-7-6-13-11-9(14-7)10(12)15-16(11)8-4-2-3-5-17-8/h6,8H,2-5H2,1H3/t8-/m1/s1.
What are the key properties of 3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine?
3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine has a molecular weight of 344.16 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 125418917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).