[3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane

C14H18BIN3O2P — CID 177342081

IUPAC[3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane
SMILESC=Cc1nn(PI)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C14H18BIN3O2P/c1-6-11-10-7-9(8-17-12(10)19(18-11)22-16)15-20-13(2,3)14(4,5)21-15/h6-8,22H,1H2,2-5H3
InChIKeyOLPBHFKIWXCEIG-UHFFFAOYSA-N
MW429.01 g/mol
LogP3.17
Rot. Bonds3

About [3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane

[3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane (PubChem CID 177342081) has the molecular formula C14H18BIN3O2P and a molecular weight of 429.01 g/mol. Its IUPAC name is [3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane.

Molecular Properties

Compound Name[3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane
PubChem CID177342081
Molecular FormulaC14H18BIN3O2P
Molecular Weight429.01 g/mol
Exact Mass429.03
IUPAC Name[3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane
SMILESC=Cc1nn(PI)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C14H18BIN3O2P/c1-6-11-10-7-9(8-17-12(10)19(18-11)22-16)15-20-13(2,3)14(4,5)21-15/h6-8,22H,1H2,2-5H3
InChIKeyOLPBHFKIWXCEIG-UHFFFAOYSA-N
XLogP3.17
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 171537074
iodo-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 166156309
1-(oxan-2-yl)-3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine
CID 171465867
3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 167506727
2-[3,5-bis(ethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170692995
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
2-[3,4-bis(ethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153341613
2,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 53398634
1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine
CID 146709658
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 53216772
(5-bromo-3-methylpyrazolo[5,4-b]pyridin-1-yl)-iodophosphane;ethane
CID 166137712
trimethyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-b]pyridin-2-yl]silane
CID 76848426

Frequently Asked Questions

What is the IUPAC name of [3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane?
The IUPAC name of [3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane (CID 177342081) is [3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane.
What is the SMILES notation for [3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane?
The canonical SMILES for [3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane is C=Cc1nn(PI)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of [3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane?
The InChIKey is OLPBHFKIWXCEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BIN3O2P/c1-6-11-10-7-9(8-17-12(10)19(18-11)22-16)15-20-13(2,3)14(4,5)21-15/h6-8,22H,1H2,2-5H3.
What are the key properties of [3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane?
[3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane has a molecular weight of 429.01 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane is sourced from PubChem (CID 177342081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).