1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4-methyl-1-(3-methylphenyl)pyrazolidin-3-one;4-methyl-1-phenyl-5-tetradecylpyrazolidin-3-one

C45H65ClN6O3 — CID 90997341

IUPAC1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4-methyl-1-(3-methylphenyl)pyrazolidin-3-one;4-methyl-1-phenyl-5-tetradecylpyrazolidin-3-one
SMILESCC1CN(c2cccc(Cl)c2)NC1=O.CCCCCCCCCCCCCCC1C(C)C(=O)NN1c1ccccc1.Cc1cccc(N2CC(C)C(=O)N2)c1
InChIInChI=1S/C24H40N2O.C11H14N2O.C10H11ClN2O/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-21(2)24(27)25-26(23)22-18-15-14-16-19-22;1-8-4-3-5-10(6-8)13-7-9(2)11(14)12-13;1-7-6-13(12-10(7)14)9-4-2-3-8(11)5-9/h14-16,18-19,21,23H,3-13,17,20H2,1-2H3,(H,25,27);3-6,9H,7H2,1-2H3,(H,12,14);2-5,7H,6H2,1H3,(H,12,14)
InChIKeyJDKJOWXQMIQNLR-UHFFFAOYSA-N
MW773.51 g/mol
LogP9.94
Rot. Bonds16

About 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4-methyl-1-(3-methylphenyl)pyrazolidin-3-one;4-methyl-1-phenyl-5-tetradecylpyrazolidin-3-one

1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4-methyl-1-(3-methylphenyl)pyrazolidin-3-one;4-methyl-1-phenyl-5-tetradecylpyrazolidin-3-one (PubChem CID 90997341) has the molecular formula C45H65ClN6O3 and a molecular weight of 773.51 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4-methyl-1-(3-methylphenyl)pyrazolidin-3-one;4-methyl-1-phenyl-5-tetradecylpyrazolidin-3-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4-methyl-1-(3-methylphenyl)pyrazolidin-3-one;4-methyl-1-phenyl-5-tetradecylpyrazolidin-3-one
PubChem CID90997341
Molecular FormulaC45H65ClN6O3
Molecular Weight773.51 g/mol
Exact Mass772.48
IUPAC Name1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4-methyl-1-(3-methylphenyl)pyrazolidin-3-one;4-methyl-1-phenyl-5-tetradecylpyrazolidin-3-one
SMILESCC1CN(c2cccc(Cl)c2)NC1=O.CCCCCCCCCCCCCCC1C(C)C(=O)NN1c1ccccc1.Cc1cccc(N2CC(C)C(=O)N2)c1
InChIInChI=1S/C24H40N2O.C11H14N2O.C10H11ClN2O/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-21(2)24(27)25-26(23)22-18-15-14-16-19-22;1-8-4-3-5-10(6-8)13-7-9(2)11(14)12-13;1-7-6-13(12-10(7)14)9-4-2-3-8(11)5-9/h14-16,18-19,21,23H,3-13,17,20H2,1-2H3,(H,25,27);3-6,9H,7H2,1-2H3,(H,12,14);2-5,7H,6H2,1H3,(H,12,14)
InChIKeyJDKJOWXQMIQNLR-UHFFFAOYSA-N
XLogP9.94
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.51
LogP ≤ 59.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4-methyl-1-(3-methylphenyl)pyrazolidin-3-one;4-methyl-1-phenyl-5-tetradecylpyrazolidin-3-one?
The IUPAC name of 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4-methyl-1-(3-methylphenyl)pyrazolidin-3-one;4-methyl-1-phenyl-5-tetradecylpyrazolidin-3-one (CID 90997341) is 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4-methyl-1-(3-methylphenyl)pyrazolidin-3-one;4-methyl-1-phenyl-5-tetradecylpyrazolidin-3-one.
What is the SMILES notation for 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4-methyl-1-(3-methylphenyl)pyrazolidin-3-one;4-methyl-1-phenyl-5-tetradecylpyrazolidin-3-one?
The canonical SMILES for 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4-methyl-1-(3-methylphenyl)pyrazolidin-3-one;4-methyl-1-phenyl-5-tetradecylpyrazolidin-3-one is CC1CN(c2cccc(Cl)c2)NC1=O.CCCCCCCCCCCCCCC1C(C)C(=O)NN1c1ccccc1.Cc1cccc(N2CC(C)C(=O)N2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4-methyl-1-(3-methylphenyl)pyrazolidin-3-one;4-methyl-1-phenyl-5-tetradecylpyrazolidin-3-one?
The InChIKey is JDKJOWXQMIQNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O.C11H14N2O.C10H11ClN2O/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-21(2)24(27)25-26(23)22-18-15-14-16-19-22;1-8-4-3-5-10(6-8)13-7-9(2)11(14)12-13;1-7-6-13(12-10(7)14)9-4-2-3-8(11)5-9/h14-16,18-19,21,23H,3-13,17,20H2,1-2H3,(H,25,27);3-6,9H,7H2,1-2H3,(H,12,14);2-5,7H,6H2,1H3,(H,12,14).
What are the key properties of 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4-methyl-1-(3-methylphenyl)pyrazolidin-3-one;4-methyl-1-phenyl-5-tetradecylpyrazolidin-3-one?
1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4-methyl-1-(3-methylphenyl)pyrazolidin-3-one;4-methyl-1-phenyl-5-tetradecylpyrazolidin-3-one has a molecular weight of 773.51 g/mol, XLogP of 9.94, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4-methyl-1-(3-methylphenyl)pyrazolidin-3-one;4-methyl-1-phenyl-5-tetradecylpyrazolidin-3-one is sourced from PubChem (CID 90997341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).