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

C27H28N3O5+ — CID 126067099

IUPACN-[(1Z,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
SMILESCCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27N3O5/c1-4-35-23-11-5-18(6-12-23)17-30-25(19-7-13-21(33-2)14-8-19)24(27(32)29-30)28-26(31)20-9-15-22(34-3)16-10-20/h5-17,24-25H,4H2,1-3H3,(H-,28,29,31,32)/p+1/b30-17-/t24-,25-/m1/s1
InChIKeyUIDMFHDYORMPDN-DLPRSZHDSA-O
MW474.54 g/mol
LogP3.12
Rot. Bonds8

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

N-[(1Z,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide (PubChem CID 126067099) has the molecular formula C27H28N3O5+ and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[(1Z,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1Z,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
PubChem CID126067099
Molecular FormulaC27H28N3O5+
Molecular Weight474.54 g/mol
Exact Mass474.20
IUPAC NameN-[(1Z,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
SMILESCCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27N3O5/c1-4-35-23-11-5-18(6-12-23)17-30-25(19-7-13-21(33-2)14-8-19)24(27(32)29-30)28-26(31)20-9-15-22(34-3)16-10-20/h5-17,24-25H,4H2,1-3H3,(H-,28,29,31,32)/p+1/b30-17-/t24-,25-/m1/s1
InChIKeyUIDMFHDYORMPDN-DLPRSZHDSA-O
XLogP3.12
TPSA88.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126059132
N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126059297
4-fluoro-N-[(1Z,4S,5R)-1-[(4-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067209
N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126061162
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-[(4-ethoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067893
4-fluoro-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126062365
N-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126059885
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,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-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062931

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The IUPAC name of N-[(1Z,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide (CID 126067099) is N-[(1Z,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1Z,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(1Z,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide is CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[(1Z,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The InChIKey is UIDMFHDYORMPDN-DLPRSZHDSA-O. The full InChI is InChI=1S/C27H27N3O5/c1-4-35-23-11-5-18(6-12-23)17-30-25(19-7-13-21(33-2)14-8-19)24(27(32)29-30)28-26(31)20-9-15-22(34-3)16-10-20/h5-17,24-25H,4H2,1-3H3,(H-,28,29,31,32)/p+1/b30-17-/t24-,25-/m1/s1.
What are the key properties of N-[(1Z,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
N-[(1Z,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide has a molecular weight of 474.54 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4R,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide is sourced from PubChem (CID 126067099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).