4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane

C33H30Br3N9O5 — CID 164950261

IUPAC4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane
SMILESCC(C)(O)COc1cc(Br)c2c(C#N)cnn2c1.CC1(C)CO1.COc1cc(Br)c2c(C#N)cnn2c1.N#Cc1cnn2cc(O)cc(Br)c12
InChIInChI=1S/C12H12BrN3O2.C9H6BrN3O.C8H4BrN3O.C4H8O/c1-12(2,17)7-18-9-3-10(13)11-8(4-14)5-15-16(11)6-9;1-14-7-2-8(10)9-6(3-11)4-12-13(9)5-7;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;1-4(2)3-5-4/h3,5-6,17H,7H2,1-2H3;2,4-5H,1H3;1,3-4,13H;3H2,1-2H3
InChIKeyAKTZWVPGACHBHW-UHFFFAOYSA-N
MW872.37 g/mol
LogP6.56
Rot. Bonds4

About 4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane

4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane (PubChem CID 164950261) has the molecular formula C33H30Br3N9O5 and a molecular weight of 872.37 g/mol. Its IUPAC name is 4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane.

Molecular Properties

Compound Name4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane
PubChem CID164950261
Molecular FormulaC33H30Br3N9O5
Molecular Weight872.37 g/mol
Exact Mass868.99
IUPAC Name4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane
SMILESCC(C)(O)COc1cc(Br)c2c(C#N)cnn2c1.CC1(C)CO1.COc1cc(Br)c2c(C#N)cnn2c1.N#Cc1cnn2cc(O)cc(Br)c12
InChIInChI=1S/C12H12BrN3O2.C9H6BrN3O.C8H4BrN3O.C4H8O/c1-12(2,17)7-18-9-3-10(13)11-8(4-14)5-15-16(11)6-9;1-14-7-2-8(10)9-6(3-11)4-12-13(9)5-7;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;1-4(2)3-5-4/h3,5-6,17H,7H2,1-2H3;2,4-5H,1H3;1,3-4,13H;3H2,1-2H3
InChIKeyAKTZWVPGACHBHW-UHFFFAOYSA-N
XLogP6.56
TPSA194.72 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.37
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134434438
4-Bromo-2-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 175864863
4-bromo-6-[(2S)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134434814
4-Bromo-6-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134434816
4-bromo-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134436548
4-Bromo-6-(2-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134436553
6-(2-Hydroxy-2-methylpropoxy)-4-[6-[1-[(6-methoxy-3-pyridinyl)methyl]pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155296327
4-bromo-6-[[(2R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155419086
4-Bromo-6-[(1-hydroxycyclopropyl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 156894936
6-Bromo-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 158548312
4-bromo-6-[[(2R)-4-tert-butylmorpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 161297896
4-(6-Bromo-3-pyridinyl)-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 162495668

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane?
The IUPAC name of 4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane (CID 164950261) is 4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane.
What is the SMILES notation for 4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane?
The canonical SMILES for 4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane is CC(C)(O)COc1cc(Br)c2c(C#N)cnn2c1.CC1(C)CO1.COc1cc(Br)c2c(C#N)cnn2c1.N#Cc1cnn2cc(O)cc(Br)c12.
What is the InChIKey of 4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane?
The InChIKey is AKTZWVPGACHBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2.C9H6BrN3O.C8H4BrN3O.C4H8O/c1-12(2,17)7-18-9-3-10(13)11-8(4-14)5-15-16(11)6-9;1-14-7-2-8(10)9-6(3-11)4-12-13(9)5-7;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;1-4(2)3-5-4/h3,5-6,17H,7H2,1-2H3;2,4-5H,1H3;1,3-4,13H;3H2,1-2H3.
What are the key properties of 4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane?
4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane has a molecular weight of 872.37 g/mol, XLogP of 6.56, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane is sourced from PubChem (CID 164950261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).