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

C25H28ClN4O2+ — CID 21179338

IUPAC4-[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
SMILESCc1c(N2C3=[N+](CCCCC3)CC2(O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H28ClN4O2/c1-18-23(24(31)30(27(18)2)21-9-5-3-6-10-21)29-22-11-7-4-8-16-28(22)17-25(29,32)19-12-14-20(26)15-13-19/h3,5-6,9-10,12-15,32H,4,7-8,11,16-17H2,1-2H3/q+1
InChIKeyORZKWXUBURUARF-UHFFFAOYSA-N
MW451.98 g/mol
LogP3.79
Rot. Bonds3

About 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

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 (PubChem CID 21179338) has the molecular formula C25H28ClN4O2+ and a molecular weight of 451.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID21179338
Molecular FormulaC25H28ClN4O2+
Molecular Weight451.98 g/mol
Exact Mass451.19
IUPAC Name4-[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
SMILESCc1c(N2C3=[N+](CCCCC3)CC2(O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H28ClN4O2/c1-18-23(24(31)30(27(18)2)21-9-5-3-6-10-21)29-22-11-7-4-8-16-28(22)17-25(29,32)19-12-14-20(26)15-13-19/h3,5-6,9-10,12-15,32H,4,7-8,11,16-17H2,1-2H3/q+1
InChIKeyORZKWXUBURUARF-UHFFFAOYSA-N
XLogP3.79
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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
(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
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
4-[3-(4-chlorophenyl)-3-hydroxy-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one;propan-2-ol;bromide
CID 21205737
1-(4-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4177665
2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
CID 21176775
(2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 981835
2-(4-chlorophenyl)-3-ethyl-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 3608788
1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4550405
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(N2C3=[N+](CCCCC3)CC2(O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 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?
The InChIKey is ORZKWXUBURUARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN4O2/c1-18-23(24(31)30(27(18)2)21-9-5-3-6-10-21)29-22-11-7-4-8-16-28(22)17-25(29,32)19-12-14-20(26)15-13-19/h3,5-6,9-10,12-15,32H,4,7-8,11,16-17H2,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 451.98 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21179338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).