5-chloro-7-[1-(4-fluorophenyl)ethenyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine

C25H19ClFN5O — CID 57393418

IUPAC5-chloro-7-[1-(4-fluorophenyl)ethenyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
SMILESC=C(c1ccc(F)cc1)n1cc(Cl)cc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc1-2
InChIInChI=1S/C25H19ClFN5O/c1-15-12-31(14-28-15)22-9-6-18(10-23(22)33-3)24-21-11-19(26)13-32(25(21)30-29-24)16(2)17-4-7-20(27)8-5-17/h4-14H,2H2,1,3H3
InChIKeyQGHWWVCCZCXWMS-UHFFFAOYSA-N
MW459.91 g/mol
LogP5.86
Rot. Bonds5

About 5-chloro-7-[1-(4-fluorophenyl)ethenyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine

5-chloro-7-[1-(4-fluorophenyl)ethenyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (PubChem CID 57393418) has the molecular formula C25H19ClFN5O and a molecular weight of 459.91 g/mol. Its IUPAC name is 5-chloro-7-[1-(4-fluorophenyl)ethenyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-chloro-7-[1-(4-fluorophenyl)ethenyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
PubChem CID57393418
Molecular FormulaC25H19ClFN5O
Molecular Weight459.91 g/mol
Exact Mass459.13
IUPAC Name5-chloro-7-[1-(4-fluorophenyl)ethenyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
SMILESC=C(c1ccc(F)cc1)n1cc(Cl)cc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc1-2
InChIInChI=1S/C25H19ClFN5O/c1-15-12-31(14-28-15)22-9-6-18(10-23(22)33-3)24-21-11-19(26)13-32(25(21)30-29-24)16(2)17-4-7-20(27)8-5-17/h4-14H,2H2,1,3H3
InChIKeyQGHWWVCCZCXWMS-UHFFFAOYSA-N
XLogP5.86
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.91
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[1-(4-fluorophenyl)ethenyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-chloro-7-[1-(4-fluorophenyl)ethenyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (CID 57393418) is 5-chloro-7-[1-(4-fluorophenyl)ethenyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-chloro-7-[1-(4-fluorophenyl)ethenyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-chloro-7-[1-(4-fluorophenyl)ethenyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine is C=C(c1ccc(F)cc1)n1cc(Cl)cc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc1-2.
What is the InChIKey of 5-chloro-7-[1-(4-fluorophenyl)ethenyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The InChIKey is QGHWWVCCZCXWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O/c1-15-12-31(14-28-15)22-9-6-18(10-23(22)33-3)24-21-11-19(26)13-32(25(21)30-29-24)16(2)17-4-7-20(27)8-5-17/h4-14H,2H2,1,3H3.
What are the key properties of 5-chloro-7-[1-(4-fluorophenyl)ethenyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
5-chloro-7-[1-(4-fluorophenyl)ethenyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine has a molecular weight of 459.91 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[1-(4-fluorophenyl)ethenyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 57393418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).