(3aE,9E)-1-(4-fluorophenyl)-3-(1-methoxypentan-3-yl)-8H-cycloocta[c]pyrazole

C21H23FN2O — CID 145325549

IUPAC(3aE,9E)-1-(4-fluorophenyl)-3-(1-methoxypentan-3-yl)-8H-cycloocta[c]pyrazole
SMILESCCC(CCOC)c1nn(-c2ccc(F)cc2)c2/c1=C\C=C=CC/C=2
InChIInChI=1S/C21H23FN2O/c1-3-16(14-15-25-2)21-19-8-6-4-5-7-9-20(19)24(23-21)18-12-10-17(22)11-13-18/h5-6,8-13,16H,3,7,14-15H2,1-2H3/b19-8+,20-9+
InChIKeyXAUYEDNAZAGYRK-PQEHHWQQSA-N
MW338.43 g/mol
LogP3.22
Rot. Bonds6

About (3aE,9E)-1-(4-fluorophenyl)-3-(1-methoxypentan-3-yl)-8H-cycloocta[c]pyrazole

(3aE,9E)-1-(4-fluorophenyl)-3-(1-methoxypentan-3-yl)-8H-cycloocta[c]pyrazole (PubChem CID 145325549) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is (3aE,9E)-1-(4-fluorophenyl)-3-(1-methoxypentan-3-yl)-8H-cycloocta[c]pyrazole.

Molecular Properties

Compound Name(3aE,9E)-1-(4-fluorophenyl)-3-(1-methoxypentan-3-yl)-8H-cycloocta[c]pyrazole
PubChem CID145325549
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name(3aE,9E)-1-(4-fluorophenyl)-3-(1-methoxypentan-3-yl)-8H-cycloocta[c]pyrazole
SMILESCCC(CCOC)c1nn(-c2ccc(F)cc2)c2/c1=C\C=C=CC/C=2
InChIInChI=1S/C21H23FN2O/c1-3-16(14-15-25-2)21-19-8-6-4-5-7-9-20(19)24(23-21)18-12-10-17(22)11-13-18/h5-6,8-13,16H,3,7,14-15H2,1-2H3/b19-8+,20-9+
InChIKeyXAUYEDNAZAGYRK-PQEHHWQQSA-N
XLogP3.22
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aE,9E)-1-(4-fluorophenyl)-3-(1-methoxypentan-3-yl)-8H-cycloocta[c]pyrazole?
The IUPAC name of (3aE,9E)-1-(4-fluorophenyl)-3-(1-methoxypentan-3-yl)-8H-cycloocta[c]pyrazole (CID 145325549) is (3aE,9E)-1-(4-fluorophenyl)-3-(1-methoxypentan-3-yl)-8H-cycloocta[c]pyrazole.
What is the SMILES notation for (3aE,9E)-1-(4-fluorophenyl)-3-(1-methoxypentan-3-yl)-8H-cycloocta[c]pyrazole?
The canonical SMILES for (3aE,9E)-1-(4-fluorophenyl)-3-(1-methoxypentan-3-yl)-8H-cycloocta[c]pyrazole is CCC(CCOC)c1nn(-c2ccc(F)cc2)c2/c1=C\C=C=CC/C=2.
What is the InChIKey of (3aE,9E)-1-(4-fluorophenyl)-3-(1-methoxypentan-3-yl)-8H-cycloocta[c]pyrazole?
The InChIKey is XAUYEDNAZAGYRK-PQEHHWQQSA-N. The full InChI is InChI=1S/C21H23FN2O/c1-3-16(14-15-25-2)21-19-8-6-4-5-7-9-20(19)24(23-21)18-12-10-17(22)11-13-18/h5-6,8-13,16H,3,7,14-15H2,1-2H3/b19-8+,20-9+.
What are the key properties of (3aE,9E)-1-(4-fluorophenyl)-3-(1-methoxypentan-3-yl)-8H-cycloocta[c]pyrazole?
(3aE,9E)-1-(4-fluorophenyl)-3-(1-methoxypentan-3-yl)-8H-cycloocta[c]pyrazole has a molecular weight of 338.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,9E)-1-(4-fluorophenyl)-3-(1-methoxypentan-3-yl)-8H-cycloocta[c]pyrazole is sourced from PubChem (CID 145325549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).