N-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide

C27H27ClN3O3+ — CID 126062780

IUPACN-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26ClN3O3/c1-17(2)19-6-4-18(5-7-19)16-31-25(20-8-12-22(28)13-9-20)24(27(33)30-31)29-26(32)21-10-14-23(34-3)15-11-21/h4-17,24-25H,1-3H3,(H-,29,30,32,33)/p+1/b31-16-/t24-,25-/m1/s1
InChIKeyQXUQATNOTZHOCD-MHJDAMONSA-O
MW476.98 g/mol
LogP4.49
Rot. Bonds6

About N-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide

N-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide (PubChem CID 126062780) has the molecular formula C27H27ClN3O3+ and a molecular weight of 476.98 g/mol. Its IUPAC name is N-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide
PubChem CID126062780
Molecular FormulaC27H27ClN3O3+
Molecular Weight476.98 g/mol
Exact Mass476.17
IUPAC NameN-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26ClN3O3/c1-17(2)19-6-4-18(5-7-19)16-31-25(20-8-12-22(28)13-9-20)24(27(33)30-31)29-26(32)21-10-14-23(34-3)15-11-21/h4-17,24-25H,1-3H3,(H-,29,30,32,33)/p+1/b31-16-/t24-,25-/m1/s1
InChIKeyQXUQATNOTZHOCD-MHJDAMONSA-O
XLogP4.49
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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,5R)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067465
N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067466
4-chloro-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126064862
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,4S,5R)-1-[(4-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067209
4-methoxy-N-[(1Z,4R,5R)-1-[(4-methoxyphenyl)methylidene]-3-oxo-5-phenylpyrazolidin-1-ium-4-yl]benzamide
CID 126062673
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-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126067099
N-[(1Z,4R,5R)-3-oxo-5-phenyl-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]benzamide
CID 126062138

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The IUPAC name of N-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide (CID 126062780) is N-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
The InChIKey is QXUQATNOTZHOCD-MHJDAMONSA-O. The full InChI is InChI=1S/C27H26ClN3O3/c1-17(2)19-6-4-18(5-7-19)16-31-25(20-8-12-22(28)13-9-20)24(27(33)30-31)29-26(32)21-10-14-23(34-3)15-11-21/h4-17,24-25H,1-3H3,(H-,29,30,32,33)/p+1/b31-16-/t24-,25-/m1/s1.
What are the key properties of N-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide?
N-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide has a molecular weight of 476.98 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide is sourced from PubChem (CID 126062780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).