7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine

C25H26FN5O — CID 53316730

IUPAC7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2[nH]nc3c2CCCN3C(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H26FN5O/c1-16-14-30(15-27-16)22-11-8-19(13-23(22)32-3)24-21-5-4-12-31(25(21)29-28-24)17(2)18-6-9-20(26)10-7-18/h6-11,13-15,17H,4-5,12H2,1-3H3,(H,28,29)
InChIKeyWQCGJXHVPJUJEO-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.23
Rot. Bonds5

About 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine

7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine (PubChem CID 53316730) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine
PubChem CID53316730
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2[nH]nc3c2CCCN3C(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H26FN5O/c1-16-14-30(15-27-16)22-11-8-19(13-23(22)32-3)24-21-5-4-12-31(25(21)29-28-24)17(2)18-6-9-20(26)10-7-18/h6-11,13-15,17H,4-5,12H2,1-3H3,(H,28,29)
InChIKeyWQCGJXHVPJUJEO-UHFFFAOYSA-N
XLogP5.23
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine?
The IUPAC name of 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine (CID 53316730) is 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine.
What is the SMILES notation for 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine?
The canonical SMILES for 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine is COc1cc(-c2[nH]nc3c2CCCN3C(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine?
The InChIKey is WQCGJXHVPJUJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O/c1-16-14-30(15-27-16)22-11-8-19(13-23(22)32-3)24-21-5-4-12-31(25(21)29-28-24)17(2)18-6-9-20(26)10-7-18/h6-11,13-15,17H,4-5,12H2,1-3H3,(H,28,29).
What are the key properties of 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine?
7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine has a molecular weight of 431.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine is sourced from PubChem (CID 53316730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).