6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine

C30H25Cl2IN6O2 — CID 161394022

IUPAC6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine
SMILESC=Cc1nn(Cc2ccc(OC)cc2)c2nc(Cl)ccc12.COc1ccc(Cn2nc(I)c3ccc(Cl)nc32)cc1
InChIInChI=1S/C16H14ClN3O.C14H11ClIN3O/c1-3-14-13-8-9-15(17)18-16(13)20(19-14)10-11-4-6-12(21-2)7-5-11;1-20-10-4-2-9(3-5-10)8-19-14-11(13(16)18-19)6-7-12(15)17-14/h3-9H,1,10H2,2H3;2-7H,8H2,1H3
InChIKeyVTIXMNMDQHPGNS-UHFFFAOYSA-N
MW699.38 g/mol
LogP7.53
Rot. Bonds7

About 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine

6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine (PubChem CID 161394022) has the molecular formula C30H25Cl2IN6O2 and a molecular weight of 699.38 g/mol. Its IUPAC name is 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine
PubChem CID161394022
Molecular FormulaC30H25Cl2IN6O2
Molecular Weight699.38 g/mol
Exact Mass698.05
IUPAC Name6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine
SMILESC=Cc1nn(Cc2ccc(OC)cc2)c2nc(Cl)ccc12.COc1ccc(Cn2nc(I)c3ccc(Cl)nc32)cc1
InChIInChI=1S/C16H14ClN3O.C14H11ClIN3O/c1-3-14-13-8-9-15(17)18-16(13)20(19-14)10-11-4-6-12(21-2)7-5-11;1-20-10-4-2-9(3-5-10)8-19-14-11(13(16)18-19)6-7-12(15)17-14/h3-9H,1,10H2,2H3;2-7H,8H2,1H3
InChIKeyVTIXMNMDQHPGNS-UHFFFAOYSA-N
XLogP7.53
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.38
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine?
The IUPAC name of 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine (CID 161394022) is 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine?
The canonical SMILES for 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine is C=Cc1nn(Cc2ccc(OC)cc2)c2nc(Cl)ccc12.COc1ccc(Cn2nc(I)c3ccc(Cl)nc32)cc1.
What is the InChIKey of 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine?
The InChIKey is VTIXMNMDQHPGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O.C14H11ClIN3O/c1-3-14-13-8-9-15(17)18-16(13)20(19-14)10-11-4-6-12(21-2)7-5-11;1-20-10-4-2-9(3-5-10)8-19-14-11(13(16)18-19)6-7-12(15)17-14/h3-9H,1,10H2,2H3;2-7H,8H2,1H3.
What are the key properties of 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine?
6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine has a molecular weight of 699.38 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethenyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;6-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 161394022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).