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

C24H23F2N3O2 — CID 23647056

IUPAC3-[2-fluoro-4-[[2-[(4-fluorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one
SMILESCC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccc(F)cc3)C(=O)CCC2)cc1F
InChIInChI=1S/C24H23F2N3O2/c1-24(2)22(28-29-23(24)31)17-11-10-16(13-19(17)26)27-20-4-3-5-21(30)18(20)12-14-6-8-15(25)9-7-14/h6-11,13,27H,3-5,12H2,1-2H3,(H,29,31)
InChIKeyUEDPFDBWNZFYBB-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.49
Rot. Bonds5

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

3-[2-fluoro-4-[[2-[(4-fluorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one (PubChem CID 23647056) has the molecular formula C24H23F2N3O2 and a molecular weight of 423.46 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[2-[(4-fluorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-[2-fluoro-4-[[2-[(4-fluorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one
PubChem CID23647056
Molecular FormulaC24H23F2N3O2
Molecular Weight423.46 g/mol
Exact Mass423.18
IUPAC Name3-[2-fluoro-4-[[2-[(4-fluorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one
SMILESCC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccc(F)cc3)C(=O)CCC2)cc1F
InChIInChI=1S/C24H23F2N3O2/c1-24(2)22(28-29-23(24)31)17-11-10-16(13-19(17)26)27-20-4-3-5-21(30)18(20)12-14-6-8-15(25)9-7-14/h6-11,13,27H,3-5,12H2,1-2H3,(H,29,31)
InChIKeyUEDPFDBWNZFYBB-UHFFFAOYSA-N
XLogP4.49
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[2-[(4-fluorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The IUPAC name of 3-[2-fluoro-4-[[2-[(4-fluorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one (CID 23647056) is 3-[2-fluoro-4-[[2-[(4-fluorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-[2-fluoro-4-[[2-[(4-fluorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The canonical SMILES for 3-[2-fluoro-4-[[2-[(4-fluorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one is CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccc(F)cc3)C(=O)CCC2)cc1F.
What is the InChIKey of 3-[2-fluoro-4-[[2-[(4-fluorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The InChIKey is UEDPFDBWNZFYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O2/c1-24(2)22(28-29-23(24)31)17-11-10-16(13-19(17)26)27-20-4-3-5-21(30)18(20)12-14-6-8-15(25)9-7-14/h6-11,13,27H,3-5,12H2,1-2H3,(H,29,31).
What are the key properties of 3-[2-fluoro-4-[[2-[(4-fluorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one?
3-[2-fluoro-4-[[2-[(4-fluorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one has a molecular weight of 423.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[2-[(4-fluorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one is sourced from PubChem (CID 23647056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).