4-chloro-1,2-dimethyl-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione

C14H17ClN2O2 — CID 21262189

IUPAC4-chloro-1,2-dimethyl-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione
SMILESCc1cc(C)c(C2(Cl)C(=O)N(C)N(C)C2=O)c(C)c1
InChIInChI=1S/C14H17ClN2O2/c1-8-6-9(2)11(10(3)7-8)14(15)12(18)16(4)17(5)13(14)19/h6-7H,1-5H3
InChIKeyOSJFPUFGCKLRKZ-UHFFFAOYSA-N
MW280.76 g/mol
LogP1.89
Rot. Bonds1

About 4-chloro-1,2-dimethyl-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione

4-chloro-1,2-dimethyl-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione (PubChem CID 21262189) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is 4-chloro-1,2-dimethyl-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-chloro-1,2-dimethyl-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione
PubChem CID21262189
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Name4-chloro-1,2-dimethyl-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione
SMILESCc1cc(C)c(C2(Cl)C(=O)N(C)N(C)C2=O)c(C)c1
InChIInChI=1S/C14H17ClN2O2/c1-8-6-9(2)11(10(3)7-8)14(15)12(18)16(4)17(5)13(14)19/h6-7H,1-5H3
InChIKeyOSJFPUFGCKLRKZ-UHFFFAOYSA-N
XLogP1.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,2-dimethyl-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione?
The IUPAC name of 4-chloro-1,2-dimethyl-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione (CID 21262189) is 4-chloro-1,2-dimethyl-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for 4-chloro-1,2-dimethyl-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for 4-chloro-1,2-dimethyl-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione is Cc1cc(C)c(C2(Cl)C(=O)N(C)N(C)C2=O)c(C)c1.
What is the InChIKey of 4-chloro-1,2-dimethyl-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione?
The InChIKey is OSJFPUFGCKLRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-8-6-9(2)11(10(3)7-8)14(15)12(18)16(4)17(5)13(14)19/h6-7H,1-5H3.
What are the key properties of 4-chloro-1,2-dimethyl-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione?
4-chloro-1,2-dimethyl-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione has a molecular weight of 280.76 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,2-dimethyl-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 21262189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).