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

C28H36BrClN4O3 — CID 21205737

IUPAC4-[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
SMILESCC(C)O.Cc1c(N2CC(O)(c3ccc(Cl)cc3)[N+]3=C2CCCCC3)c(=O)n(-c2ccccc2)n1C.[Br-]
InChIInChI=1S/C25H28ClN4O2.C3H8O.BrH/c1-18-23(24(31)30(27(18)2)21-9-5-3-6-10-21)28-17-25(32,19-12-14-20(26)15-13-19)29-16-8-4-7-11-22(28)29;1-3(2)4;/h3,5-6,9-10,12-15,32H,4,7-8,11,16-17H2,1-2H3;3-4H,1-2H3;1H/q+1;;/p-1
InChIKeyRJTHOFAFSGKDOR-UHFFFAOYSA-M
MW591.98 g/mol
LogP1.18
Rot. Bonds3

About 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

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 (PubChem CID 21205737) has the molecular formula C28H36BrClN4O3 and a molecular weight of 591.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID21205737
Molecular FormulaC28H36BrClN4O3
Molecular Weight591.98 g/mol
Exact Mass590.17
IUPAC Name4-[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
SMILESCC(C)O.Cc1c(N2CC(O)(c3ccc(Cl)cc3)[N+]3=C2CCCCC3)c(=O)n(-c2ccccc2)n1C.[Br-]
InChIInChI=1S/C25H28ClN4O2.C3H8O.BrH/c1-18-23(24(31)30(27(18)2)21-9-5-3-6-10-21)28-17-25(32,19-12-14-20(26)15-13-19)29-16-8-4-7-11-22(28)29;1-3(2)4;/h3,5-6,9-10,12-15,32H,4,7-8,11,16-17H2,1-2H3;3-4H,1-2H3;1H/q+1;;/p-1
InChIKeyRJTHOFAFSGKDOR-UHFFFAOYSA-M
XLogP1.18
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.98
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)O.Cc1c(N2CC(O)(c3ccc(Cl)cc3)[N+]3=C2CCCCC3)c(=O)n(-c2ccccc2)n1C.[Br-].
What is the InChIKey of 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?
The InChIKey is RJTHOFAFSGKDOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28ClN4O2.C3H8O.BrH/c1-18-23(24(31)30(27(18)2)21-9-5-3-6-10-21)28-17-25(32,19-12-14-20(26)15-13-19)29-16-8-4-7-11-22(28)29;1-3(2)4;/h3,5-6,9-10,12-15,32H,4,7-8,11,16-17H2,1-2H3;3-4H,1-2H3;1H/q+1;;/p-1.
What are the key properties of 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?
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 has a molecular weight of 591.98 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21205737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).