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

C24H20ClFN3O2+ — CID 126080159

IUPACN-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H19ClFN3O2/c1-15-3-2-4-18(13-15)23(30)27-21-22(17-7-9-19(25)10-8-17)29(28-24(21)31)14-16-5-11-20(26)12-6-16/h2-14,21-22H,1H3,(H-,27,28,30,31)/p+1/b29-14-/t21-,22+/m1/s1
InChIKeyTUNJUACKVGHJOB-VTPLCQIWSA-O
MW436.89 g/mol
LogP3.80
Rot. Bonds4

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

N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide (PubChem CID 126080159) has the molecular formula C24H20ClFN3O2+ and a molecular weight of 436.89 g/mol. Its IUPAC name is N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
PubChem CID126080159
Molecular FormulaC24H20ClFN3O2+
Molecular Weight436.89 g/mol
Exact Mass436.12
IUPAC NameN-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H19ClFN3O2/c1-15-3-2-4-18(13-15)23(30)27-21-22(17-7-9-19(25)10-8-17)29(28-24(21)31)14-16-5-11-20(26)12-6-16/h2-14,21-22H,1H3,(H-,27,28,30,31)/p+1/b29-14-/t21-,22+/m1/s1
InChIKeyTUNJUACKVGHJOB-VTPLCQIWSA-O
XLogP3.80
TPSA61.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126070630
N-[(1Z,4R,5R)-1-[(4-fluorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126060828
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126068511
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[[4-(diethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126057933
4-chloro-N-[(1Z,4R,5S)-1-[(4-fluorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126066637
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126060774
N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126063386
3-methyl-N-[(1Z,4R,5R)-1-[(4-methylphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062712
N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126063824
N-[(1Z,4R,5R)-1-[(4-bromophenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126067127
N-[(1Z,4S,5S)-1-[(4-bromophenyl)methylidene]-5-(4-chlorophenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-fluorobenzamide
CID 126060006
N-[(1Z,4S,5S)-5-(4-methoxyphenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126077183

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The IUPAC name of N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide (CID 126080159) is N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The canonical SMILES for N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
The InChIKey is TUNJUACKVGHJOB-VTPLCQIWSA-O. The full InChI is InChI=1S/C24H19ClFN3O2/c1-15-3-2-4-18(13-15)23(30)27-21-22(17-7-9-19(25)10-8-17)29(28-24(21)31)14-16-5-11-20(26)12-6-16/h2-14,21-22H,1H3,(H-,27,28,30,31)/p+1/b29-14-/t21-,22+/m1/s1.
What are the key properties of N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide?
N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide has a molecular weight of 436.89 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide is sourced from PubChem (CID 126080159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).