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

C25H22FN3O — CID 22479729

IUPAC3-(4-fluorophenyl)-1-(oxan-2-yl)-5-[(E)-2-pyridin-4-ylethenyl]indazole
SMILESFc1ccc(-c2nn(C3CCCCO3)c3ccc(/C=C/c4ccncc4)cc23)cc1
InChIInChI=1S/C25H22FN3O/c26-21-9-7-20(8-10-21)25-22-17-19(5-4-18-12-14-27-15-13-18)6-11-23(22)29(28-25)24-3-1-2-16-30-24/h4-15,17,24H,1-3,16H2/b5-4+
InChIKeyGULWQWPHQNRJBI-SNAWJCMRSA-N
MW399.47 g/mol
LogP6.11
Rot. Bonds4

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

3-(4-fluorophenyl)-1-(oxan-2-yl)-5-[(E)-2-pyridin-4-ylethenyl]indazole (PubChem CID 22479729) 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-[(E)-2-pyridin-4-ylethenyl]indazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(oxan-2-yl)-5-[(E)-2-pyridin-4-ylethenyl]indazole
PubChem CID22479729
Molecular FormulaC25H22FN3O
Molecular Weight399.47 g/mol
Exact Mass399.17
IUPAC Name3-(4-fluorophenyl)-1-(oxan-2-yl)-5-[(E)-2-pyridin-4-ylethenyl]indazole
SMILESFc1ccc(-c2nn(C3CCCCO3)c3ccc(/C=C/c4ccncc4)cc23)cc1
InChIInChI=1S/C25H22FN3O/c26-21-9-7-20(8-10-21)25-22-17-19(5-4-18-12-14-27-15-13-18)6-11-23(22)29(28-25)24-3-1-2-16-30-24/h4-15,17,24H,1-3,16H2/b5-4+
InChIKeyGULWQWPHQNRJBI-SNAWJCMRSA-N
XLogP6.11
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 ≤ 56.11
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-[(E)-2-pyridin-4-ylethenyl]indazole?
The IUPAC name of 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-[(E)-2-pyridin-4-ylethenyl]indazole (CID 22479729) is 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-[(E)-2-pyridin-4-ylethenyl]indazole.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-[(E)-2-pyridin-4-ylethenyl]indazole?
The canonical SMILES for 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-[(E)-2-pyridin-4-ylethenyl]indazole is Fc1ccc(-c2nn(C3CCCCO3)c3ccc(/C=C/c4ccncc4)cc23)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-[(E)-2-pyridin-4-ylethenyl]indazole?
The InChIKey is GULWQWPHQNRJBI-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H22FN3O/c26-21-9-7-20(8-10-21)25-22-17-19(5-4-18-12-14-27-15-13-18)6-11-23(22)29(28-25)24-3-1-2-16-30-24/h4-15,17,24H,1-3,16H2/b5-4+.
What are the key properties of 3-(4-fluorophenyl)-1-(oxan-2-yl)-5-[(E)-2-pyridin-4-ylethenyl]indazole?
3-(4-fluorophenyl)-1-(oxan-2-yl)-5-[(E)-2-pyridin-4-ylethenyl]indazole has a molecular weight of 399.47 g/mol, XLogP of 6.11, 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-[(E)-2-pyridin-4-ylethenyl]indazole is sourced from PubChem (CID 22479729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).