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

C24H21ClN3O3+ — CID 126067466

IUPACN-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
SMILESCOc1ccc([C@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H20ClN3O3/c1-31-20-13-9-17(10-14-20)22-21(26-23(29)18-5-3-2-4-6-18)24(30)27-28(22)15-16-7-11-19(25)12-8-16/h2-15,21-22H,1H3,(H-,26,27,29,30)/p+1/b28-15-/t21-,22-/m0/s1
InChIKeyUVDIDFHIYSQBGE-NXTBZVMJSA-O
MW434.90 g/mol
LogP3.36
Rot. Bonds5

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

N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide (PubChem CID 126067466) has the molecular formula C24H21ClN3O3+ and a molecular weight of 434.90 g/mol. Its IUPAC name is N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
PubChem CID126067466
Molecular FormulaC24H21ClN3O3+
Molecular Weight434.90 g/mol
Exact Mass434.13
IUPAC NameN-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
SMILESCOc1ccc([C@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H20ClN3O3/c1-31-20-13-9-17(10-14-20)22-21(26-23(29)18-5-3-2-4-6-18)24(30)27-28(22)15-16-7-11-19(25)12-8-16/h2-15,21-22H,1H3,(H-,26,27,29,30)/p+1/b28-15-/t21-,22-/m0/s1
InChIKeyUVDIDFHIYSQBGE-NXTBZVMJSA-O
XLogP3.36
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.36
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,5R)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067465
4-chloro-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126064862
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126064373
N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126063710
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062673
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126068669
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067893
N-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062780
N-[(1Z,4R,5S)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126066828
N-[(1Z,4R,5R)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126062821
N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126063606
4-chloro-N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(2-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067526

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The IUPAC name of N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide (CID 126067466) is N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide.
What is the SMILES notation for N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The canonical SMILES for N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide is COc1ccc([C@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide?
The InChIKey is UVDIDFHIYSQBGE-NXTBZVMJSA-O. The full InChI is InChI=1S/C24H20ClN3O3/c1-31-20-13-9-17(10-14-20)22-21(26-23(29)18-5-3-2-4-6-18)24(30)27-28(22)15-16-7-11-19(25)12-8-16/h2-15,21-22H,1H3,(H-,26,27,29,30)/p+1/b28-15-/t21-,22-/m0/s1.
What are the key properties of N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide?
N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide has a molecular weight of 434.90 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide is sourced from PubChem (CID 126067466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).