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

C24H23ClFN3O2 — CID 23647053

IUPAC3-[4-[[2-[(2-chlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one
SMILESCC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3Cl)C(=O)CCC2)cc1F
InChIInChI=1S/C24H23ClFN3O2/c1-24(2)22(28-29-23(24)31)16-11-10-15(13-19(16)26)27-20-8-5-9-21(30)17(20)12-14-6-3-4-7-18(14)25/h3-4,6-7,10-11,13,27H,5,8-9,12H2,1-2H3,(H,29,31)
InChIKeyMLRVMBKFYVGDFU-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.00
Rot. Bonds5

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

3-[4-[[2-[(2-chlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one (PubChem CID 23647053) has the molecular formula C24H23ClFN3O2 and a molecular weight of 439.92 g/mol. Its IUPAC name is 3-[4-[[2-[(2-chlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-[4-[[2-[(2-chlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one
PubChem CID23647053
Molecular FormulaC24H23ClFN3O2
Molecular Weight439.92 g/mol
Exact Mass439.15
IUPAC Name3-[4-[[2-[(2-chlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one
SMILESCC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3Cl)C(=O)CCC2)cc1F
InChIInChI=1S/C24H23ClFN3O2/c1-24(2)22(28-29-23(24)31)16-11-10-15(13-19(16)26)27-20-8-5-9-21(30)17(20)12-14-6-3-4-7-18(14)25/h3-4,6-7,10-11,13,27H,5,8-9,12H2,1-2H3,(H,29,31)
InChIKeyMLRVMBKFYVGDFU-UHFFFAOYSA-N
XLogP5.00
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-({2-[(2,6-dichlorophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)-2-fluorophenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
CID 11655838
(5R)-6-{4-[(2-benzyl-3-oxocyclohex-1-en-1-yl)amino]phenyl}-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
CID 10340179
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-[2-fluoro-4-({2-[(3-nitrophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
CID 11532490
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
(5R)-5-methyl-6-{4-[(2-methyl-3-oxocyclohex-1-en-1-yl)amino]phenyl}-2,3,4,5-tetrahydropyridazin-3-one
CID 23647032
6-{4-[(2-Benzyl-3-oxocyclohex-1-en-1-yl)amino]-2-chlorophenyl}-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
CID 23647047

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(2-chlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The IUPAC name of 3-[4-[[2-[(2-chlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one (CID 23647053) is 3-[4-[[2-[(2-chlorophenyl)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-chlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The canonical SMILES for 3-[4-[[2-[(2-chlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one is CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3Cl)C(=O)CCC2)cc1F.
What is the InChIKey of 3-[4-[[2-[(2-chlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The InChIKey is MLRVMBKFYVGDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O2/c1-24(2)22(28-29-23(24)31)16-11-10-15(13-19(16)26)27-20-8-5-9-21(30)17(20)12-14-6-3-4-7-18(14)25/h3-4,6-7,10-11,13,27H,5,8-9,12H2,1-2H3,(H,29,31).
What are the key properties of 3-[4-[[2-[(2-chlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one?
3-[4-[[2-[(2-chlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one has a molecular weight of 439.92 g/mol, XLogP of 5.00, 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-chlorophenyl)methyl]-3-oxocyclohexen-1-yl]amino]-2-fluorophenyl]-4,4-dimethyl-1H-pyrazol-5-one is sourced from PubChem (CID 23647053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).