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

C24H23FN4O4 — CID 11532490

IUPAC3-[2-fluoro-4-[[2-[(3-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one
SMILESCC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc([N+](=O)[O-])c3)C(=O)CCC2)cc1F
InChIInChI=1S/C24H23FN4O4/c1-24(2)22(27-28-23(24)31)17-10-9-15(13-19(17)25)26-20-7-4-8-21(30)18(20)12-14-5-3-6-16(11-14)29(32)33/h3,5-6,9-11,13,26H,4,7-8,12H2,1-2H3,(H,28,31)
InChIKeyQKVJWQJDYZDTAS-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.26
Rot. Bonds6

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

3-[2-fluoro-4-[[2-[(3-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one (PubChem CID 11532490) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[2-[(3-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-[2-fluoro-4-[[2-[(3-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one
PubChem CID11532490
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Name3-[2-fluoro-4-[[2-[(3-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one
SMILESCC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc([N+](=O)[O-])c3)C(=O)CCC2)cc1F
InChIInChI=1S/C24H23FN4O4/c1-24(2)22(27-28-23(24)31)17-10-9-15(13-19(17)25)26-20-7-4-8-21(30)18(20)12-14-5-3-6-16(11-14)29(32)33/h3,5-6,9-11,13,26H,4,7-8,12H2,1-2H3,(H,28,31)
InChIKeyQKVJWQJDYZDTAS-UHFFFAOYSA-N
XLogP4.26
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[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-methylphenyl}-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
CID 23647042
6-{4-[(2-Benzyl-3-oxocyclohex-1-en-1-yl)amino]-2-ethylphenyl}-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
CID 23647045
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[2-[(3-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The IUPAC name of 3-[2-fluoro-4-[[2-[(3-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one (CID 11532490) is 3-[2-fluoro-4-[[2-[(3-nitrophenyl)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-[(3-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The canonical SMILES for 3-[2-fluoro-4-[[2-[(3-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one is CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc([N+](=O)[O-])c3)C(=O)CCC2)cc1F.
What is the InChIKey of 3-[2-fluoro-4-[[2-[(3-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The InChIKey is QKVJWQJDYZDTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-24(2)22(27-28-23(24)31)17-10-9-15(13-19(17)25)26-20-7-4-8-21(30)18(20)12-14-5-3-6-16(11-14)29(32)33/h3,5-6,9-11,13,26H,4,7-8,12H2,1-2H3,(H,28,31).
What are the key properties of 3-[2-fluoro-4-[[2-[(3-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one?
3-[2-fluoro-4-[[2-[(3-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one has a molecular weight of 450.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[2-[(3-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,4-dimethyl-1H-pyrazol-5-one is sourced from PubChem (CID 11532490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).