5-bromo-3-iodo-1-methylpyrazolo[5,4-b]pyridine;5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;methane

C14H12Br2I2N6 — CID 160655544

IUPAC5-bromo-3-iodo-1-methylpyrazolo[5,4-b]pyridine;5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;methane
SMILESBrc1cnc2n[nH]c(I)c2c1.C.Cn1nc(I)c2cc(Br)cnc21
InChIInChI=1S/C7H5BrIN3.C6H3BrIN3.CH4/c1-12-7-5(6(9)11-12)2-4(8)3-10-7;7-3-1-4-5(8)10-11-6(4)9-2-3;/h2-3H,1H3;1-2H,(H,9,10,11);1H4
InChIKeyRKZLQHQTDKQAKN-UHFFFAOYSA-N
MW677.91 g/mol
LogP5.30
Rot. Bonds

About 5-bromo-3-iodo-1-methylpyrazolo[5,4-b]pyridine;5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;methane

5-bromo-3-iodo-1-methylpyrazolo[5,4-b]pyridine;5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;methane (PubChem CID 160655544) has the molecular formula C14H12Br2I2N6 and a molecular weight of 677.91 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-methylpyrazolo[5,4-b]pyridine;5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;methane.

Molecular Properties

Compound Name5-bromo-3-iodo-1-methylpyrazolo[5,4-b]pyridine;5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;methane
PubChem CID160655544
Molecular FormulaC14H12Br2I2N6
Molecular Weight677.91 g/mol
Exact Mass675.76
IUPAC Name5-bromo-3-iodo-1-methylpyrazolo[5,4-b]pyridine;5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;methane
SMILESBrc1cnc2n[nH]c(I)c2c1.C.Cn1nc(I)c2cc(Br)cnc21
InChIInChI=1S/C7H5BrIN3.C6H3BrIN3.CH4/c1-12-7-5(6(9)11-12)2-4(8)3-10-7;7-3-1-4-5(8)10-11-6(4)9-2-3;/h2-3H,1H3;1-2H,(H,9,10,11);1H4
InChIKeyRKZLQHQTDKQAKN-UHFFFAOYSA-N
XLogP5.30
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.91
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-5-bromo-1H-pyrazolo[3,4-b]pyridine
CID 9834334
N-(4-bromophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 932209
2-(4-Bromo-phenyl)-5-butyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 135738639
5-bromo-3-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine
CID 156702157
5-bromo-3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine
CID 164610774
3-(1-benzylpyrazol-4-yl)-5-bromo-2H-pyrazolo[3,4-b]pyridine
CID 164623335
5-Bromo-3-methyl-1H-pyrazolo(3,4-b)pyridine
CID 40151908
3-Bromo-1H-pyrazolo(3,4-b)pyridine
CID 12459810
1-(3-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604931
4-(4-Bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 46205482
5-bromo-3-phenyl-1H-pyrazolo[3,4-b]pyridine
CID 57743047
5-Bromopyrazolo[3,4-b]pyridine
CID 40427454

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-1-methylpyrazolo[5,4-b]pyridine;5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;methane?
The IUPAC name of 5-bromo-3-iodo-1-methylpyrazolo[5,4-b]pyridine;5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;methane (CID 160655544) is 5-bromo-3-iodo-1-methylpyrazolo[5,4-b]pyridine;5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;methane.
What is the SMILES notation for 5-bromo-3-iodo-1-methylpyrazolo[5,4-b]pyridine;5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;methane?
The canonical SMILES for 5-bromo-3-iodo-1-methylpyrazolo[5,4-b]pyridine;5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;methane is Brc1cnc2n[nH]c(I)c2c1.C.Cn1nc(I)c2cc(Br)cnc21.
What is the InChIKey of 5-bromo-3-iodo-1-methylpyrazolo[5,4-b]pyridine;5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;methane?
The InChIKey is RKZLQHQTDKQAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrIN3.C6H3BrIN3.CH4/c1-12-7-5(6(9)11-12)2-4(8)3-10-7;7-3-1-4-5(8)10-11-6(4)9-2-3;/h2-3H,1H3;1-2H,(H,9,10,11);1H4.
What are the key properties of 5-bromo-3-iodo-1-methylpyrazolo[5,4-b]pyridine;5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;methane?
5-bromo-3-iodo-1-methylpyrazolo[5,4-b]pyridine;5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;methane has a molecular weight of 677.91 g/mol, XLogP of 5.30, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-iodo-1-methylpyrazolo[5,4-b]pyridine;5-bromo-3-iodo-2H-pyrazolo[3,4-b]pyridine;methane is sourced from PubChem (CID 160655544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).