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

C27H28N3O4+ — CID 126059132

IUPACN-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
SMILESCCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27N3O4/c1-4-34-23-13-7-19(8-14-23)17-30-25(20-11-15-22(33-3)16-12-20)24(27(32)29-30)28-26(31)21-9-5-18(2)6-10-21/h5-17,24-25H,4H2,1-3H3,(H-,28,29,31,32)/p+1/b30-17-/t24-,25+/m0/s1
InChIKeyHXMWHTBRFNSQKM-HCOVDNQSSA-O
MW458.54 g/mol
LogP3.42
Rot. Bonds7

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

N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide (PubChem CID 126059132) has the molecular formula C27H28N3O4+ and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
PubChem CID126059132
Molecular FormulaC27H28N3O4+
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC NameN-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
SMILESCCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27N3O4/c1-4-34-23-13-7-19(8-14-23)17-30-25(20-11-15-22(33-3)16-12-20)24(27(32)29-30)28-26(31)21-9-5-18(2)6-10-21/h5-17,24-25H,4H2,1-3H3,(H-,28,29,31,32)/p+1/b30-17-/t24-,25+/m0/s1
InChIKeyHXMWHTBRFNSQKM-HCOVDNQSSA-O
XLogP3.42
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.42
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,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126067099
N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126061162
4-fluoro-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126062365
N-[(1Z,4R,5S)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126066828
N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126059297
N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126063710
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126064373
N-[(1Z,4R,5S)-1-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126072528
4-methoxy-N-[(1Z,4R,5R)-5-(4-methylphenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide
CID 126068614
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062673
N-[(1Z,4S,5S)-5-(4-methoxyphenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126077183
N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126077178

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide?
The IUPAC name of N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide (CID 126059132) is N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide?
The canonical SMILES for N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide is CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide?
The InChIKey is HXMWHTBRFNSQKM-HCOVDNQSSA-O. The full InChI is InChI=1S/C27H27N3O4/c1-4-34-23-13-7-19(8-14-23)17-30-25(20-11-15-22(33-3)16-12-20)24(27(32)29-30)28-26(31)21-9-5-18(2)6-10-21/h5-17,24-25H,4H2,1-3H3,(H-,28,29,31,32)/p+1/b30-17-/t24-,25+/m0/s1.
What are the key properties of N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide?
N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide has a molecular weight of 458.54 g/mol, XLogP of 3.42, 7 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-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide is sourced from PubChem (CID 126059132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).