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

C28H31N4O2+ — CID 126065973

IUPACN-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
SMILESCCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C28H30N4O2/c1-4-31(5-2)24-16-14-21(15-17-24)19-32-26(22-11-7-6-8-12-22)25(28(34)30-32)29-27(33)23-13-9-10-20(3)18-23/h6-19,25-26H,4-5H2,1-3H3,(H-,29,30,33,34)/p+1/t25-,26+/m1/s1
InChIKeySFORDMNDNDEOQY-FTJBHMTQSA-O
MW455.58 g/mol
LogP3.86
Rot. Bonds7

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

N-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide (PubChem CID 126065973) has the molecular formula C28H31N4O2+ and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
PubChem CID126065973
Molecular FormulaC28H31N4O2+
Molecular Weight455.58 g/mol
Exact Mass455.24
IUPAC NameN-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
SMILESCCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C28H30N4O2/c1-4-31(5-2)24-16-14-21(15-17-24)19-32-26(22-11-7-6-8-12-22)25(28(34)30-32)29-27(33)23-13-9-10-20(3)18-23/h6-19,25-26H,4-5H2,1-3H3,(H-,29,30,33,34)/p+1/t25-,26+/m1/s1
InChIKeySFORDMNDNDEOQY-FTJBHMTQSA-O
XLogP3.86
TPSA64.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.86
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,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126057933
N-[(1Z,4R,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126066982
3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062712
N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126067127
N-[(1Z,4S,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126065825
N-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126059098
N-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126059094
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)-1-[(4-fluorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126060828
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,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

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The IUPAC name of N-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide (CID 126065973) is N-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The canonical SMILES for N-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide is CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of N-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The InChIKey is SFORDMNDNDEOQY-FTJBHMTQSA-O. The full InChI is InChI=1S/C28H30N4O2/c1-4-31(5-2)24-16-14-21(15-17-24)19-32-26(22-11-7-6-8-12-22)25(28(34)30-32)29-27(33)23-13-9-10-20(3)18-23/h6-19,25-26H,4-5H2,1-3H3,(H-,29,30,33,34)/p+1/t25-,26+/m1/s1.
What are the key properties of N-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide?
N-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide has a molecular weight of 455.58 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide is sourced from PubChem (CID 126065973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).