4-[(2,2-dimethylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione

C21H22N2O2 — CID 3061266

IUPAC4-[(2,2-dimethylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione
SMILESCC1(C)CC1CC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C21H22N2O2/c1-21(2)14-15(21)13-18-19(24)22(16-9-5-3-6-10-16)23(20(18)25)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3
InChIKeyBMLODIWSMKZHFY-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.03
Rot. Bonds4

About 4-[(2,2-dimethylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione

4-[(2,2-dimethylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione (PubChem CID 3061266) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[(2,2-dimethylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(2,2-dimethylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione
PubChem CID3061266
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name4-[(2,2-dimethylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione
SMILESCC1(C)CC1CC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C21H22N2O2/c1-21(2)14-15(21)13-18-19(24)22(16-9-5-3-6-10-16)23(20(18)25)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3
InChIKeyBMLODIWSMKZHFY-UHFFFAOYSA-N
XLogP4.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.03
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(2,2-dimethylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione (CID 3061266) is 4-[(2,2-dimethylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(2,2-dimethylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(2,2-dimethylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione is CC1(C)CC1CC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of 4-[(2,2-dimethylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione?
The InChIKey is BMLODIWSMKZHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-21(2)14-15(21)13-18-19(24)22(16-9-5-3-6-10-16)23(20(18)25)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3.
What are the key properties of 4-[(2,2-dimethylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione?
4-[(2,2-dimethylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione has a molecular weight of 334.42 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3061266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).