3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one

C24H24FN3O2 — CID 23647051

IUPAC3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one
SMILESCC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1F
InChIInChI=1S/C24H24FN3O2/c1-24(2)22(27-28-23(24)30)17-12-11-16(14-19(17)25)26-20-9-6-10-21(29)18(20)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,14,26H,6,9-10,13H2,1-2H3,(H,28,30)
InChIKeyJILXIQCUJVYWSH-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.35
Rot. Bonds5

About 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one

3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one (PubChem CID 23647051) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one
PubChem CID23647051
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one
SMILESCC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1F
InChIInChI=1S/C24H24FN3O2/c1-24(2)22(27-28-23(24)30)17-12-11-16(14-19(17)25)26-20-9-6-10-21(29)18(20)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,14,26H,6,9-10,13H2,1-2H3,(H,28,30)
InChIKeyJILXIQCUJVYWSH-UHFFFAOYSA-N
XLogP4.35
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The IUPAC name of 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one (CID 23647051) is 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The canonical SMILES for 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one is CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1F.
What is the InChIKey of 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The InChIKey is JILXIQCUJVYWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-24(2)22(27-28-23(24)30)17-12-11-16(14-19(17)25)26-20-9-6-10-21(29)18(20)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,14,26H,6,9-10,13H2,1-2H3,(H,28,30).
What are the key properties of 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one?
3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one has a molecular weight of 405.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one is sourced from PubChem (CID 23647051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).