3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole

C25H22FN3O — CID 22480116

IUPAC3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole
SMILESC=C(c1ccc2c(c1)c(-c1ccc(F)cc1)nn2C1CCCCO1)c1ccccn1
InChIInChI=1S/C25H22FN3O/c1-17(22-6-2-4-14-27-22)19-10-13-23-21(16-19)25(18-8-11-20(26)12-9-18)28-29(23)24-7-3-5-15-30-24/h2,4,6,8-14,16,24H,1,3,5,7,15H2
InChIKeyYZMLLBAELDSZAB-UHFFFAOYSA-N
MW399.47 g/mol
LogP6.00
Rot. Bonds4

About 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole

3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole (PubChem CID 22480116) has the molecular formula C25H22FN3O and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole
PubChem CID22480116
Molecular FormulaC25H22FN3O
Molecular Weight399.47 g/mol
Exact Mass399.17
IUPAC Name3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole
SMILESC=C(c1ccc2c(c1)c(-c1ccc(F)cc1)nn2C1CCCCO1)c1ccccn1
InChIInChI=1S/C25H22FN3O/c1-17(22-6-2-4-14-27-22)19-10-13-23-21(16-19)25(18-8-11-20(26)12-9-18)28-29(23)24-7-3-5-15-30-24/h2,4,6,8-14,16,24H,1,3,5,7,15H2
InChIKeyYZMLLBAELDSZAB-UHFFFAOYSA-N
XLogP6.00
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole?
The IUPAC name of 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole (CID 22480116) is 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole?
The canonical SMILES for 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole is C=C(c1ccc2c(c1)c(-c1ccc(F)cc1)nn2C1CCCCO1)c1ccccn1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole?
The InChIKey is YZMLLBAELDSZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O/c1-17(22-6-2-4-14-27-22)19-10-13-23-21(16-19)25(18-8-11-20(26)12-9-18)28-29(23)24-7-3-5-15-30-24/h2,4,6,8-14,16,24H,1,3,5,7,15H2.
What are the key properties of 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole?
3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole has a molecular weight of 399.47 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole is sourced from PubChem (CID 22480116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).