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

C28H30ClN4O2+ — CID 126057933

IUPACN-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
SMILESCCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H29ClN4O2/c1-4-32(5-2)24-15-9-20(10-16-24)18-33-26(21-11-13-23(29)14-12-21)25(28(35)31-33)30-27(34)22-8-6-7-19(3)17-22/h6-18,25-26H,4-5H2,1-3H3,(H-,30,31,34,35)/p+1/t25-,26-/m0/s1
InChIKeyANVABNIGVTUTOD-UIOOFZCWSA-O
MW490.03 g/mol
LogP4.51
Rot. Bonds7

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

N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide (PubChem CID 126057933) has the molecular formula C28H30ClN4O2+ and a molecular weight of 490.03 g/mol. Its IUPAC name is N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
PubChem CID126057933
Molecular FormulaC28H30ClN4O2+
Molecular Weight490.03 g/mol
Exact Mass489.21
IUPAC NameN-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
SMILESCCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H29ClN4O2/c1-4-32(5-2)24-15-9-20(10-16-24)18-33-26(21-11-13-23(29)14-12-21)25(28(35)31-33)30-27(34)22-8-6-7-19(3)17-22/h6-18,25-26H,4-5H2,1-3H3,(H-,30,31,34,35)/p+1/t25-,26-/m0/s1
InChIKeyANVABNIGVTUTOD-UIOOFZCWSA-O
XLogP4.51
TPSA64.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126065973
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126068511
N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126070630
N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126080159
N-[(1Z,4R,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126066982
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,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126063976
N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126063824
N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126067127

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The IUPAC name of N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide (CID 126057933) is N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The canonical SMILES for N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide is CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The InChIKey is ANVABNIGVTUTOD-UIOOFZCWSA-O. The full InChI is InChI=1S/C28H29ClN4O2/c1-4-32(5-2)24-15-9-20(10-16-24)18-33-26(21-11-13-23(29)14-12-21)25(28(35)31-33)30-27(34)22-8-6-7-19(3)17-22/h6-18,25-26H,4-5H2,1-3H3,(H-,30,31,34,35)/p+1/t25-,26-/m0/s1.
What are the key properties of N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide has a molecular weight of 490.03 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide is sourced from PubChem (CID 126057933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).