(3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole

C20H21FN2O — CID 129238190

IUPAC(3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
SMILESFc1ccc(-n2nc(C3CCOCC3)c3/c2=C\CC/C=C\C=3)cc1
InChIInChI=1S/C20H21FN2O/c21-16-7-9-17(10-8-16)23-19-6-4-2-1-3-5-18(19)20(22-23)15-11-13-24-14-12-15/h1,3,5-10,15H,2,4,11-14H2/b3-1-,18-5+,19-6+
InChIKeyQGPLLEJKMZIMCW-WCHYVNCWSA-N
MW324.40 g/mol
LogP2.82
Rot. Bonds2

About (3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole

(3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole (PubChem CID 129238190) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is (3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole.

Molecular Properties

Compound Name(3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
PubChem CID129238190
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name(3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
SMILESFc1ccc(-n2nc(C3CCOCC3)c3/c2=C\CC/C=C\C=3)cc1
InChIInChI=1S/C20H21FN2O/c21-16-7-9-17(10-8-16)23-19-6-4-2-1-3-5-18(19)20(22-23)15-11-13-24-14-12-15/h1,3,5-10,15H,2,4,11-14H2/b3-1-,18-5+,19-6+
InChIKeyQGPLLEJKMZIMCW-WCHYVNCWSA-N
XLogP2.82
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole?
The IUPAC name of (3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole (CID 129238190) is (3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole.
What is the SMILES notation for (3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole?
The canonical SMILES for (3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole is Fc1ccc(-n2nc(C3CCOCC3)c3/c2=C\CC/C=C\C=3)cc1.
What is the InChIKey of (3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole?
The InChIKey is QGPLLEJKMZIMCW-WCHYVNCWSA-N. The full InChI is InChI=1S/C20H21FN2O/c21-16-7-9-17(10-8-16)23-19-6-4-2-1-3-5-18(19)20(22-23)15-11-13-24-14-12-15/h1,3,5-10,15H,2,4,11-14H2/b3-1-,18-5+,19-6+.
What are the key properties of (3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole?
(3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole has a molecular weight of 324.40 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole is sourced from PubChem (CID 129238190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).