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

C28H31N4O3+ — CID 126059094

IUPACN-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
SMILESCCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C28H30N4O3/c1-4-31(5-2)23-15-11-20(12-16-23)19-32-26(21-9-7-6-8-10-21)25(28(34)30-32)29-27(33)22-13-17-24(35-3)18-14-22/h6-19,25-26H,4-5H2,1-3H3,(H-,29,30,33,34)/p+1/t25-,26+/m0/s1
InChIKeyHRXCOOOFRPFZNI-IZZNHLLZSA-O
MW471.58 g/mol
LogP3.56
Rot. Bonds8

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

N-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide (PubChem CID 126059094) has the molecular formula C28H31N4O3+ and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
PubChem CID126059094
Molecular FormulaC28H31N4O3+
Molecular Weight471.58 g/mol
Exact Mass471.24
IUPAC NameN-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
SMILESCCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C28H30N4O3/c1-4-31(5-2)23-15-11-20(12-16-23)19-32-26(21-9-7-6-8-10-21)25(28(34)30-32)29-27(33)22-13-17-24(35-3)18-14-22/h6-19,25-26H,4-5H2,1-3H3,(H-,29,30,33,34)/p+1/t25-,26+/m0/s1
InChIKeyHRXCOOOFRPFZNI-IZZNHLLZSA-O
XLogP3.56
TPSA73.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126059098
N-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126059885
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062673
N-[(1Z,4R,5S)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062931
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126079126
N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062489
4-chloro-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126064862
N-[(1Z,4R,5R)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126062821
N-[(1Z,4R,5S)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126066828
N-[(1Z,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126067099
N-[(1Z,4R,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126065973
N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067466

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The IUPAC name of N-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide (CID 126059094) is N-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide is CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of N-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The InChIKey is HRXCOOOFRPFZNI-IZZNHLLZSA-O. The full InChI is InChI=1S/C28H30N4O3/c1-4-31(5-2)23-15-11-20(12-16-23)19-32-26(21-9-7-6-8-10-21)25(28(34)30-32)29-27(33)22-13-17-24(35-3)18-14-22/h6-19,25-26H,4-5H2,1-3H3,(H-,29,30,33,34)/p+1/t25-,26+/m0/s1.
What are the key properties of N-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
N-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide has a molecular weight of 471.58 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide is sourced from PubChem (CID 126059094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).