N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide

C25H23ClN3O3+ — CID 126067893

IUPACN-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
SMILESCCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClN3O3/c1-2-32-21-14-8-17(9-15-21)16-29-23(18-10-12-20(26)13-11-18)22(25(31)28-29)27-24(30)19-6-4-3-5-7-19/h3-16,22-23H,2H2,1H3,(H-,27,28,30,31)/p+1/b29-16-/t22-,23+/m0/s1
InChIKeyDTQUMWMTHSBCQE-GPENZSBISA-O
MW448.93 g/mol
LogP3.75
Rot. Bonds6

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

N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide (PubChem CID 126067893) has the molecular formula C25H23ClN3O3+ and a molecular weight of 448.93 g/mol. Its IUPAC name is N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
PubChem CID126067893
Molecular FormulaC25H23ClN3O3+
Molecular Weight448.93 g/mol
Exact Mass448.14
IUPAC NameN-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
SMILESCCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClN3O3/c1-2-32-21-14-8-17(9-15-21)16-29-23(18-10-12-20(26)13-11-18)22(25(31)28-29)27-24(30)19-6-4-3-5-7-19/h3-16,22-23H,2H2,1H3,(H-,27,28,30,31)/p+1/b29-16-/t22-,23+/m0/s1
InChIKeyDTQUMWMTHSBCQE-GPENZSBISA-O
XLogP3.75
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.75
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)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067466
N-[(1Z,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126067099
4-chloro-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126064862
N-[(1Z,4S,5S)-1-benzylidene-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide
CID 126065375
N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126059132
4-chloro-N-[(1Z,4R,5S)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126081002
N-[(1Z,4R,5S)-1-[(4-chlorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126067384
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126068669
N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126059297
N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126063824
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126064373
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062673

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The IUPAC name of N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide (CID 126067893) is N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide.
What is the SMILES notation for N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The canonical SMILES for N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide is CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The InChIKey is DTQUMWMTHSBCQE-GPENZSBISA-O. The full InChI is InChI=1S/C25H22ClN3O3/c1-2-32-21-14-8-17(9-15-21)16-29-23(18-10-12-20(26)13-11-18)22(25(31)28-29)27-24(30)19-6-4-3-5-7-19/h3-16,22-23H,2H2,1H3,(H-,27,28,30,31)/p+1/b29-16-/t22-,23+/m0/s1.
What are the key properties of N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide?
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide has a molecular weight of 448.93 g/mol, XLogP of 3.75, 6 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-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide is sourced from PubChem (CID 126067893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).