2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane

C12H17ClIN3OS — CID 134342497

IUPAC2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1nc(I)c2cc(Cl)ncc21
InChIInChI=1S/C12H17ClIN3OS/c1-19(2,3)5-4-18-8-17-10-7-15-11(13)6-9(10)12(14)16-17/h6-7H,4-5,8H2,1-3H3
InChIKeyQNDCZBWDEMHZCT-UHFFFAOYSA-N
MW413.71 g/mol
LogP3.36
Rot. Bonds5

About 2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane

2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane (PubChem CID 134342497) has the molecular formula C12H17ClIN3OS and a molecular weight of 413.71 g/mol. Its IUPAC name is 2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
PubChem CID134342497
Molecular FormulaC12H17ClIN3OS
Molecular Weight413.71 g/mol
Exact Mass412.98
IUPAC Name2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1nc(I)c2cc(Cl)ncc21
InChIInChI=1S/C12H17ClIN3OS/c1-19(2,3)5-4-18-8-17-10-7-15-11(13)6-9(10)12(14)16-17/h6-7H,4-5,8H2,1-3H3
InChIKeyQNDCZBWDEMHZCT-UHFFFAOYSA-N
XLogP3.36
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.71
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane (CID 134342497) is 2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane is CS(C)(C)CCOCn1nc(I)c2cc(Cl)ncc21.
What is the InChIKey of 2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The InChIKey is QNDCZBWDEMHZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClIN3OS/c1-19(2,3)5-4-18-8-17-10-7-15-11(13)6-9(10)12(14)16-17/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane has a molecular weight of 413.71 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-iodopyrazolo[3,4-c]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 134342497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).