2-(3-chlorophenyl)-5-ethyl-1-methyl-4-methylidenepyrazolidin-3-one

C13H15ClN2O — CID 102361652

IUPAC2-(3-chlorophenyl)-5-ethyl-1-methyl-4-methylidenepyrazolidin-3-one
SMILESC=C1C(=O)N(c2cccc(Cl)c2)N(C)C1CC
InChIInChI=1S/C13H15ClN2O/c1-4-12-9(2)13(17)16(15(12)3)11-7-5-6-10(14)8-11/h5-8,12H,2,4H2,1,3H3
InChIKeyCKEMBOLAOJZADC-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.87
Rot. Bonds2

About 2-(3-chlorophenyl)-5-ethyl-1-methyl-4-methylidenepyrazolidin-3-one

2-(3-chlorophenyl)-5-ethyl-1-methyl-4-methylidenepyrazolidin-3-one (PubChem CID 102361652) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-ethyl-1-methyl-4-methylidenepyrazolidin-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-ethyl-1-methyl-4-methylidenepyrazolidin-3-one
PubChem CID102361652
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-(3-chlorophenyl)-5-ethyl-1-methyl-4-methylidenepyrazolidin-3-one
SMILESC=C1C(=O)N(c2cccc(Cl)c2)N(C)C1CC
InChIInChI=1S/C13H15ClN2O/c1-4-12-9(2)13(17)16(15(12)3)11-7-5-6-10(14)8-11/h5-8,12H,2,4H2,1,3H3
InChIKeyCKEMBOLAOJZADC-UHFFFAOYSA-N
XLogP2.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-ethyl-1-methyl-4-methylidenepyrazolidin-3-one?
The IUPAC name of 2-(3-chlorophenyl)-5-ethyl-1-methyl-4-methylidenepyrazolidin-3-one (CID 102361652) is 2-(3-chlorophenyl)-5-ethyl-1-methyl-4-methylidenepyrazolidin-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-5-ethyl-1-methyl-4-methylidenepyrazolidin-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-5-ethyl-1-methyl-4-methylidenepyrazolidin-3-one is C=C1C(=O)N(c2cccc(Cl)c2)N(C)C1CC.
What is the InChIKey of 2-(3-chlorophenyl)-5-ethyl-1-methyl-4-methylidenepyrazolidin-3-one?
The InChIKey is CKEMBOLAOJZADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-4-12-9(2)13(17)16(15(12)3)11-7-5-6-10(14)8-11/h5-8,12H,2,4H2,1,3H3.
What are the key properties of 2-(3-chlorophenyl)-5-ethyl-1-methyl-4-methylidenepyrazolidin-3-one?
2-(3-chlorophenyl)-5-ethyl-1-methyl-4-methylidenepyrazolidin-3-one has a molecular weight of 250.73 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-ethyl-1-methyl-4-methylidenepyrazolidin-3-one is sourced from PubChem (CID 102361652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).