N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide

C26H26ClN4O2+ — CID 126068511

IUPACN-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H25ClN4O2/c1-17-5-4-6-20(15-17)25(32)28-23-24(19-9-11-21(27)12-10-19)31(29-26(23)33)16-18-7-13-22(14-8-18)30(2)3/h4-16,23-24H,1-3H3,(H-,28,29,32,33)/p+1/t23-,24+/m0/s1
InChIKeyOEVWNXDRBUSJIG-BJKOFHAPSA-O
MW461.97 g/mol
LogP3.73
Rot. Bonds5

About N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide

N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide (PubChem CID 126068511) has the molecular formula C26H26ClN4O2+ and a molecular weight of 461.97 g/mol. Its IUPAC name is N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
PubChem CID126068511
Molecular FormulaC26H26ClN4O2+
Molecular Weight461.97 g/mol
Exact Mass461.17
IUPAC NameN-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H25ClN4O2/c1-17-5-4-6-20(15-17)25(32)28-23-24(19-9-11-21(27)12-10-19)31(29-26(23)33)16-18-7-13-22(14-8-18)30(2)3/h4-16,23-24H,1-3H3,(H-,28,29,32,33)/p+1/t23-,24+/m0/s1
InChIKeyOEVWNXDRBUSJIG-BJKOFHAPSA-O
XLogP3.73
TPSA64.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide 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

N-[(1Z,4R,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126066982
N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126070630
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126057933
N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126080159
N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126063976
4-chloro-N-[(1Z,4R,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126079061
4-chloro-N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126079059
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126060774
N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126063386
N-[(1Z,4R,5R)-1-[(4-fluorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126060828
3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062712
N-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126065973

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The IUPAC name of N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide (CID 126068511) is N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The canonical SMILES for N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The InChIKey is OEVWNXDRBUSJIG-BJKOFHAPSA-O. The full InChI is InChI=1S/C26H25ClN4O2/c1-17-5-4-6-20(15-17)25(32)28-23-24(19-9-11-21(27)12-10-19)31(29-26(23)33)16-18-7-13-22(14-8-18)30(2)3/h4-16,23-24H,1-3H3,(H-,28,29,32,33)/p+1/t23-,24+/m0/s1.
What are the key properties of N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide has a molecular weight of 461.97 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide is sourced from PubChem (CID 126068511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).