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

C27H29N4O3+ — CID 126063976

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

N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide (PubChem CID 126063976) has the molecular formula C27H29N4O3+ and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
• PubChem CID: 126063976
• Molecular Formula: C27H29N4O3+
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.22
• IUPAC Name: N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
• SMILES: COc1ccc([C@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C27H28N4O3/c1-18-6-5-7-21(16-18)26(32)28-24-25(20-10-14-23(34-4)15-11-20)31(29-27(24)33)17-19-8-12-22(13-9-19)30(2)3/h5-17,24-25H,1-4H3,(H-,28,29,32,33)/p+1/t24-,25-/m0/s1
• InChIKey: KDFLXCBLBNGFAQ-DQEYMECFSA-O
• XLogP: 3.09
• TPSA: 73.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?

The IUPAC name of N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide (CID 126063976) is N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide.

What is the SMILES notation for N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?

The canonical SMILES for N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide is COc1ccc([C@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?

The InChIKey is KDFLXCBLBNGFAQ-DQEYMECFSA-O. The full InChI is InChI=1S/C27H28N4O3/c1-18-6-5-7-21(16-18)26(32)28-24-25(20-10-14-23(34-4)15-11-20)31(29-27(24)33)17-19-8-12-22(13-9-19)30(2)3/h5-17,24-25H,1-4H3,(H-,28,29,32,33)/p+1/t24-,25-/m0/s1.

What are the key properties of N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?

N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide has a molecular weight of 457.55 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z,4S,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide is sourced from PubChem (CID 126063976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).