5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one

C23H24ClN4O2+ — CID 21205197

IUPAC5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one
SMILESO=C1CC(N2C3=[N+](CCCCC3)CC2(O)c2ccc(Cl)cc2)=NN1c1ccccc1
InChIInChI=1S/C23H24ClN4O2/c24-18-12-10-17(11-13-18)23(30)16-26-14-6-2-5-9-21(26)27(23)20-15-22(29)28(25-20)19-7-3-1-4-8-19/h1,3-4,7-8,10-13,30H,2,5-6,9,14-16H2/q+1
InChIKeyCXYRHXUNUCWMLQ-UHFFFAOYSA-N
MW423.92 g/mol
LogP3.54
Rot. Bonds2

About 5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one

5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one (PubChem CID 21205197) has the molecular formula C23H24ClN4O2+ and a molecular weight of 423.92 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one
PubChem CID21205197
Molecular FormulaC23H24ClN4O2+
Molecular Weight423.92 g/mol
Exact Mass423.16
IUPAC Name5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one
SMILESO=C1CC(N2C3=[N+](CCCCC3)CC2(O)c2ccc(Cl)cc2)=NN1c1ccccc1
InChIInChI=1S/C23H24ClN4O2/c24-18-12-10-17(11-13-18)23(30)16-26-14-6-2-5-9-21(26)27(23)20-15-22(29)28(25-20)19-7-3-1-4-8-19/h1,3-4,7-8,10-13,30H,2,5-6,9,14-16H2/q+1
InChIKeyCXYRHXUNUCWMLQ-UHFFFAOYSA-N
XLogP3.54
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one with MolForge

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Related Compounds

(2R)-1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 40630793
1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4076863
4-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 21179338
(2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 986977
2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 3770351
2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
CID 21176775
1-(4-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4177665
(2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 981835
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 25273759
1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4550405
2-phenyl-5-piperidin-1-yl-4H-pyrazol-3-one
CID 3785895
3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 21205730

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one (CID 21205197) is 5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one is O=C1CC(N2C3=[N+](CCCCC3)CC2(O)c2ccc(Cl)cc2)=NN1c1ccccc1.
What is the InChIKey of 5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one?
The InChIKey is CXYRHXUNUCWMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN4O2/c24-18-12-10-17(11-13-18)23(30)16-26-14-6-2-5-9-21(26)27(23)20-15-22(29)28(25-20)19-7-3-1-4-8-19/h1,3-4,7-8,10-13,30H,2,5-6,9,14-16H2/q+1.
What are the key properties of 5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one?
5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one has a molecular weight of 423.92 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 21205197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).