1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4,4-dimethylpyrazolidin-3-one

C15H21ClN4O2 — CID 20512062

IUPAC1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4,4-dimethylpyrazolidin-3-one
SMILESCC1(C)CNNC1=O.CC1CN(c2cccc(Cl)c2)NC1=O
InChIInChI=1S/C10H11ClN2O.C5H10N2O/c1-7-6-13(12-10(7)14)9-4-2-3-8(11)5-9;1-5(2)3-6-7-4(5)8/h2-5,7H,6H2,1H3,(H,12,14);6H,3H2,1-2H3,(H,7,8)
InChIKeyXMDUCQVBXNMIRK-UHFFFAOYSA-N
MW324.81 g/mol
LogP1.47
Rot. Bonds1

About 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4,4-dimethylpyrazolidin-3-one

1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4,4-dimethylpyrazolidin-3-one (PubChem CID 20512062) has the molecular formula C15H21ClN4O2 and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4,4-dimethylpyrazolidin-3-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4,4-dimethylpyrazolidin-3-one
PubChem CID20512062
Molecular FormulaC15H21ClN4O2
Molecular Weight324.81 g/mol
Exact Mass324.14
IUPAC Name1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4,4-dimethylpyrazolidin-3-one
SMILESCC1(C)CNNC1=O.CC1CN(c2cccc(Cl)c2)NC1=O
InChIInChI=1S/C10H11ClN2O.C5H10N2O/c1-7-6-13(12-10(7)14)9-4-2-3-8(11)5-9;1-5(2)3-6-7-4(5)8/h2-5,7H,6H2,1H3,(H,12,14);6H,3H2,1-2H3,(H,7,8)
InChIKeyXMDUCQVBXNMIRK-UHFFFAOYSA-N
XLogP1.47
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4,4-dimethylpyrazolidin-3-one?
The IUPAC name of 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4,4-dimethylpyrazolidin-3-one (CID 20512062) is 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4,4-dimethylpyrazolidin-3-one.
What is the SMILES notation for 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4,4-dimethylpyrazolidin-3-one?
The canonical SMILES for 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4,4-dimethylpyrazolidin-3-one is CC1(C)CNNC1=O.CC1CN(c2cccc(Cl)c2)NC1=O.
What is the InChIKey of 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4,4-dimethylpyrazolidin-3-one?
The InChIKey is XMDUCQVBXNMIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O.C5H10N2O/c1-7-6-13(12-10(7)14)9-4-2-3-8(11)5-9;1-5(2)3-6-7-4(5)8/h2-5,7H,6H2,1H3,(H,12,14);6H,3H2,1-2H3,(H,7,8).
What are the key properties of 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4,4-dimethylpyrazolidin-3-one?
1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4,4-dimethylpyrazolidin-3-one has a molecular weight of 324.81 g/mol, XLogP of 1.47, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4,4-dimethylpyrazolidin-3-one is sourced from PubChem (CID 20512062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).