1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol

C23H22IN3O4 — CID 118623645

IUPAC1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol
SMILESCOc1ccc(Cn2nc(I)c3c(OCC(O)COc4ccccc4)ccnc32)cc1
InChIInChI=1S/C23H22IN3O4/c1-29-18-9-7-16(8-10-18)13-27-23-21(22(24)26-27)20(11-12-25-23)31-15-17(28)14-30-19-5-3-2-4-6-19/h2-12,17,28H,13-15H2,1H3
InChIKeyWTQPNQVBGCXEMF-UHFFFAOYSA-N
MW531.35 g/mol
LogP3.91
Rot. Bonds9

About 1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol

1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol (PubChem CID 118623645) has the molecular formula C23H22IN3O4 and a molecular weight of 531.35 g/mol. Its IUPAC name is 1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol
PubChem CID118623645
Molecular FormulaC23H22IN3O4
Molecular Weight531.35 g/mol
Exact Mass531.07
IUPAC Name1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol
SMILESCOc1ccc(Cn2nc(I)c3c(OCC(O)COc4ccccc4)ccnc32)cc1
InChIInChI=1S/C23H22IN3O4/c1-29-18-9-7-16(8-10-18)13-27-23-21(22(24)26-27)20(11-12-25-23)31-15-17(28)14-30-19-5-3-2-4-6-19/h2-12,17,28H,13-15H2,1H3
InChIKeyWTQPNQVBGCXEMF-UHFFFAOYSA-N
XLogP3.91
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-fluorophenoxy)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine
CID 141188425
4-[3-iodo-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylic acid
CID 68757565
(Z)-2-fluoro-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide
CID 118623653
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
1-(4-methoxyphenoxy)-3-(5-phenyltetrazol-2-yl)propan-2-ol
CID 51094188
(2R)-1-(4-methoxyphenoxy)-3-(5-phenyltetrazol-2-yl)propan-2-ol
CID 94817374
(E)-2-cyano-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide
CID 118623175
anisole;ethane;methane;bis(3-phenoxypropane-1,2-diol);propane;yttrium
CID 159417970
3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid
CID 58057620
4-tert-butyl-3-ethoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine
CID 90869563
1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717288
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93160592

Frequently Asked Questions

What is the IUPAC name of 1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol?
The IUPAC name of 1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol (CID 118623645) is 1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol is COc1ccc(Cn2nc(I)c3c(OCC(O)COc4ccccc4)ccnc32)cc1.
What is the InChIKey of 1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol?
The InChIKey is WTQPNQVBGCXEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22IN3O4/c1-29-18-9-7-16(8-10-18)13-27-23-21(22(24)26-27)20(11-12-25-23)31-15-17(28)14-30-19-5-3-2-4-6-19/h2-12,17,28H,13-15H2,1H3.
What are the key properties of 1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol?
1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol has a molecular weight of 531.35 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol is sourced from PubChem (CID 118623645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).