3-[4-[[2-[(2,6-dichlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one

C24H22Cl2FN3O2 — CID 11655838

IUPAC3-[4-[[2-[(2,6-dichlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one
SMILESCC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3c(Cl)cccc3Cl)C(=O)CCC2)cc1F
InChIInChI=1S/C24H22Cl2FN3O2/c1-24(2)22(29-30-23(24)32)14-10-9-13(11-19(14)27)28-20-7-4-8-21(31)16(20)12-15-17(25)5-3-6-18(15)26/h3,5-6,9-11,28H,4,7-8,12H2,1-2H3,(H,30,32)
InChIKeyGYQHUPCZPSPFKL-UHFFFAOYSA-N
MW474.36 g/mol
LogP5.65
Rot. Bonds5

About 3-[4-[[2-[(2,6-dichlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one

3-[4-[[2-[(2,6-dichlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one (PubChem CID 11655838) has the molecular formula C24H22Cl2FN3O2 and a molecular weight of 474.36 g/mol. Its IUPAC name is 3-[4-[[2-[(2,6-dichlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-[4-[[2-[(2,6-dichlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one
PubChem CID11655838
Molecular FormulaC24H22Cl2FN3O2
Molecular Weight474.36 g/mol
Exact Mass473.11
IUPAC Name3-[4-[[2-[(2,6-dichlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one
SMILESCC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3c(Cl)cccc3Cl)C(=O)CCC2)cc1F
InChIInChI=1S/C24H22Cl2FN3O2/c1-24(2)22(29-30-23(24)32)14-10-9-13(11-19(14)27)28-20-7-4-8-21(31)16(20)12-15-17(25)5-3-6-18(15)26/h3,5-6,9-11,28H,4,7-8,12H2,1-2H3,(H,30,32)
InChIKeyGYQHUPCZPSPFKL-UHFFFAOYSA-N
XLogP5.65
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.36
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-{[4-(4,4-dimethyl-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)-2,3-difluorophenyl]amino}-6-oxocyclohex-1-en-1-yl)methyl]benzonitrile
CID 11518003
6-{4-[(2-Benzyl-3-oxocyclohex-1-en-1-yl)amino]-2-fluorophenyl}-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
CID 11596587
(5R)-6-[4-({2-[(3-fluorophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
CID 23647035
6-{4-[(2-Benzyl-3-oxocyclohex-1-en-1-yl)amino]-3-fluorophenyl}-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
CID 23647046
6-{4-[(2-Benzyl-3-oxocyclohex-1-en-1-yl)amino]-2,5-difluorophenyl}-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
CID 23647048
3-[4-({2-[(2-chlorophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)-2-fluorophenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
CID 23647053
3-{4-[(2-benzyl-3-oxocyclohex-1-en-1-yl)amino]phenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
CID 11574595
3-[2-fluoro-4-({2-[(4-fluorophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
CID 23647056
6-{4-[(2-Benzyl-3-oxocyclohex-1-en-1-yl)amino]-2-chlorophenyl}-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
CID 23647047
3-{4-[(2-benzyl-3-oxocyclohex-1-en-1-yl)amino]-2-methylphenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
CID 23647049
3-{4-[(2-benzyl-3-oxocyclohex-1-en-1-yl)amino]-2-fluorophenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
CID 23647051
3-[(2-{[4-(4,4-dimethyl-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)-3-fluorophenyl]amino}-6-oxocyclohex-1-en-1-yl)methyl]benzonitrile
CID 23647052

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(2,6-dichlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The IUPAC name of 3-[4-[[2-[(2,6-dichlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one (CID 11655838) is 3-[4-[[2-[(2,6-dichlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-[4-[[2-[(2,6-dichlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The canonical SMILES for 3-[4-[[2-[(2,6-dichlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one is CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3c(Cl)cccc3Cl)C(=O)CCC2)cc1F.
What is the InChIKey of 3-[4-[[2-[(2,6-dichlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The InChIKey is GYQHUPCZPSPFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O2/c1-24(2)22(29-30-23(24)32)14-10-9-13(11-19(14)27)28-20-7-4-8-21(31)16(20)12-15-17(25)5-3-6-18(15)26/h3,5-6,9-11,28H,4,7-8,12H2,1-2H3,(H,30,32).
What are the key properties of 3-[4-[[2-[(2,6-dichlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one?
3-[4-[[2-[(2,6-dichlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one has a molecular weight of 474.36 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(2,6-dichlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one is sourced from PubChem (CID 11655838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).