5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole

C22H19N3O — CID 141327819

IUPAC5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole
SMILESCC/C(=C\c1ccc2[nH]ncc2c1)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C22H19N3O/c1-2-17(13-16-3-8-22-19(14-16)15-24-25-22)18-4-6-20(7-5-18)26-21-9-11-23-12-10-21/h3-15H,2H2,1H3,(H,24,25)/b17-13+
InChIKeyIBSNCFRSVRNICQ-GHRIWEEISA-N
MW341.41 g/mol
LogP5.70
Rot. Bonds5

About 5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole

5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole (PubChem CID 141327819) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole.

Molecular Properties

Compound Name5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole
PubChem CID141327819
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole
SMILESCC/C(=C\c1ccc2[nH]ncc2c1)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C22H19N3O/c1-2-17(13-16-3-8-22-19(14-16)15-24-25-22)18-4-6-20(7-5-18)26-21-9-11-23-12-10-21/h3-15H,2H2,1H3,(H,24,25)/b17-13+
InChIKeyIBSNCFRSVRNICQ-GHRIWEEISA-N
XLogP5.70
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole
CID 141327834
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66803308
6-pyridin-4-yloxy-1H-indazole
CID 163366641
5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole
CID 141327847
5-(4-methoxyphenoxy)-1H-indazole
CID 22349444
1-methoxy-4-[(Z)-1-(4-methoxyphenyl)but-1-en-2-yl]benzene
CID 22860829
3-[4-[2-[3-(4-fluorophenoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802507
3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245
(Z)-2-fluoro-3-(1H-indazol-5-yl)prop-2-enenitrile
CID 119090550
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyrimidin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802922
(E)-3-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802597
4-(1H-indazol-5-yl)but-3-en-1-ol
CID 170476685

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole?
The IUPAC name of 5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole (CID 141327819) is 5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole.
What is the SMILES notation for 5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole?
The canonical SMILES for 5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole is CC/C(=C\c1ccc2[nH]ncc2c1)c1ccc(Oc2ccncc2)cc1.
What is the InChIKey of 5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole?
The InChIKey is IBSNCFRSVRNICQ-GHRIWEEISA-N. The full InChI is InChI=1S/C22H19N3O/c1-2-17(13-16-3-8-22-19(14-16)15-24-25-22)18-4-6-20(7-5-18)26-21-9-11-23-12-10-21/h3-15H,2H2,1H3,(H,24,25)/b17-13+.
What are the key properties of 5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole?
5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole has a molecular weight of 341.41 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole is sourced from PubChem (CID 141327819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).