N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide

C24H21BrN3O2+ — CID 126067127

IUPACN-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccccc2)c1
InChIInChI=1S/C24H20BrN3O2/c1-16-6-5-9-19(14-16)23(29)26-21-22(18-7-3-2-4-8-18)28(27-24(21)30)15-17-10-12-20(25)13-11-17/h2-15,21-22H,1H3,(H-,26,27,29,30)/p+1/b28-15-/t21-,22-/m1/s1
InChIKeyXJOCSRPCQRGZCY-KSYIGNPDSA-O
MW463.36 g/mol
LogP3.77
Rot. Bonds4

About N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide

N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide (PubChem CID 126067127) has the molecular formula C24H21BrN3O2+ and a molecular weight of 463.36 g/mol. Its IUPAC name is N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
PubChem CID126067127
Molecular FormulaC24H21BrN3O2+
Molecular Weight463.36 g/mol
Exact Mass462.08
IUPAC NameN-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccccc2)c1
InChIInChI=1S/C24H20BrN3O2/c1-16-6-5-9-19(14-16)23(29)26-21-22(18-7-3-2-4-8-18)28(27-24(21)30)15-17-10-12-20(25)13-11-17/h2-15,21-22H,1H3,(H-,26,27,29,30)/p+1/b28-15-/t21-,22-/m1/s1
InChIKeyXJOCSRPCQRGZCY-KSYIGNPDSA-O
XLogP3.77
TPSA61.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062712
N-[(1Z,4S,5S)-1-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126059269
N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126059267
N-[(1Z,4S,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126065178
N-[(1Z,4R,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126066982
N-[(1Z,4S,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126065825
N-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126065973
N-[(1Z,4R,5R)-1-[(4-fluorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126060828
N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126070630
N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126077178
N-[(1Z,4S,5S)-5-(4-methoxyphenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126077183
N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126080159

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The IUPAC name of N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide (CID 126067127) is N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The canonical SMILES for N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccccc2)c1.
What is the InChIKey of N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The InChIKey is XJOCSRPCQRGZCY-KSYIGNPDSA-O. The full InChI is InChI=1S/C24H20BrN3O2/c1-16-6-5-9-19(14-16)23(29)26-21-22(18-7-3-2-4-8-18)28(27-24(21)30)15-17-10-12-20(25)13-11-17/h2-15,21-22H,1H3,(H-,26,27,29,30)/p+1/b28-15-/t21-,22-/m1/s1.
What are the key properties of N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide?
N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide has a molecular weight of 463.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide is sourced from PubChem (CID 126067127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).