3-[(E)-2-(4-bromophenyl)ethenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridine

C21H15BrFN3O — CID 134328114

IUPAC3-[(E)-2-(4-bromophenyl)ethenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridine
SMILESCOc1cccc(F)c1-c1cc2c(/C=C/c3ccc(Br)cc3)n[nH]c2cn1
InChIInChI=1S/C21H15BrFN3O/c1-27-20-4-2-3-16(23)21(20)18-11-15-17(25-26-19(15)12-24-18)10-7-13-5-8-14(22)9-6-13/h2-12H,1H3,(H,25,26)/b10-7+
InChIKeyJEAMIINKEAVQOS-JXMROGBWSA-N
MW424.27 g/mol
LogP5.71
Rot. Bonds4

About 3-[(E)-2-(4-bromophenyl)ethenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridine

3-[(E)-2-(4-bromophenyl)ethenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 134328114) has the molecular formula C21H15BrFN3O and a molecular weight of 424.27 g/mol. Its IUPAC name is 3-[(E)-2-(4-bromophenyl)ethenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[(E)-2-(4-bromophenyl)ethenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridine
PubChem CID134328114
Molecular FormulaC21H15BrFN3O
Molecular Weight424.27 g/mol
Exact Mass423.04
IUPAC Name3-[(E)-2-(4-bromophenyl)ethenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridine
SMILESCOc1cccc(F)c1-c1cc2c(/C=C/c3ccc(Br)cc3)n[nH]c2cn1
InChIInChI=1S/C21H15BrFN3O/c1-27-20-4-2-3-16(23)21(20)18-11-15-17(25-26-19(15)12-24-18)10-7-13-5-8-14(22)9-6-13/h2-12H,1H3,(H,25,26)/b10-7+
InChIKeyJEAMIINKEAVQOS-JXMROGBWSA-N
XLogP5.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.27
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-bromophenyl)ethenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[(E)-2-(4-bromophenyl)ethenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridine (CID 134328114) is 3-[(E)-2-(4-bromophenyl)ethenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[(E)-2-(4-bromophenyl)ethenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[(E)-2-(4-bromophenyl)ethenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridine is COc1cccc(F)c1-c1cc2c(/C=C/c3ccc(Br)cc3)n[nH]c2cn1.
What is the InChIKey of 3-[(E)-2-(4-bromophenyl)ethenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is JEAMIINKEAVQOS-JXMROGBWSA-N. The full InChI is InChI=1S/C21H15BrFN3O/c1-27-20-4-2-3-16(23)21(20)18-11-15-17(25-26-19(15)12-24-18)10-7-13-5-8-14(22)9-6-13/h2-12H,1H3,(H,25,26)/b10-7+.
What are the key properties of 3-[(E)-2-(4-bromophenyl)ethenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridine?
3-[(E)-2-(4-bromophenyl)ethenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 424.27 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-bromophenyl)ethenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 134328114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).