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

C28H30FN4O3+ — CID 126059885

IUPACN-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
SMILESCCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29FN4O3/c1-4-32(5-2)23-14-6-19(7-15-23)18-33-26(20-10-16-24(36-3)17-11-20)25(28(35)31-33)30-27(34)21-8-12-22(29)13-9-21/h6-18,25-26H,4-5H2,1-3H3,(H-,30,31,34,35)/p+1/t25-,26-/m0/s1
InChIKeyKDXCMGMKMHSNHS-UIOOFZCWSA-O
MW489.57 g/mol
LogP3.70
Rot. Bonds8

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

N-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide (PubChem CID 126059885) has the molecular formula C28H30FN4O3+ and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
PubChem CID126059885
Molecular FormulaC28H30FN4O3+
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC NameN-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
SMILESCCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29FN4O3/c1-4-32(5-2)23-14-6-19(7-15-23)18-33-26(20-10-16-24(36-3)17-11-20)25(28(35)31-33)30-27(34)21-8-12-22(29)13-9-21/h6-18,25-26H,4-5H2,1-3H3,(H-,30,31,34,35)/p+1/t25-,26-/m0/s1
InChIKeyKDXCMGMKMHSNHS-UIOOFZCWSA-O
XLogP3.70
TPSA73.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.70
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,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126059098
N-[(1Z,4S,5R)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126059094
4-fluoro-N-[(1Z,4S,5R)-1-[(4-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067209
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,5R)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126062821
N-[(1Z,4S,5S)-1-[(4-fluorophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062489
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
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)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062673
N-[(1Z,4S,5R)-1-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126059132
N-[(1Z,4R,5S)-1-benzylidene-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126066828

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide (CID 126059885) is N-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide is CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide?
The InChIKey is KDXCMGMKMHSNHS-UIOOFZCWSA-O. The full InChI is InChI=1S/C28H29FN4O3/c1-4-32(5-2)23-14-6-19(7-15-23)18-33-26(20-10-16-24(36-3)17-11-20)25(28(35)31-33)30-27(34)21-8-12-22(29)13-9-21/h6-18,25-26H,4-5H2,1-3H3,(H-,30,31,34,35)/p+1/t25-,26-/m0/s1.
What are the key properties of N-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide?
N-[(1Z,4S,5S)-1-[[4-(diethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide has a molecular weight of 489.57 g/mol, XLogP of 3.70, 8 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-(diethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 126059885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).