2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4H-pyrazol-3-one

C14H13F3N2O4S — CID 58027510

IUPAC2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4H-pyrazol-3-one
SMILESCC1=NN(C)C(=O)C1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,11H,1-3H3
InChIKeyDPLGTQXRWZCVGI-UHFFFAOYSA-N
MW362.33 g/mol
LogP1.76
Rot. Bonds3

About 2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4H-pyrazol-3-one

2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4H-pyrazol-3-one (PubChem CID 58027510) has the molecular formula C14H13F3N2O4S and a molecular weight of 362.33 g/mol. Its IUPAC name is 2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4H-pyrazol-3-one
PubChem CID58027510
Molecular FormulaC14H13F3N2O4S
Molecular Weight362.33 g/mol
Exact Mass362.05
IUPAC Name2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4H-pyrazol-3-one
SMILESCC1=NN(C)C(=O)C1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,11H,1-3H3
InChIKeyDPLGTQXRWZCVGI-UHFFFAOYSA-N
XLogP1.76
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4H-pyrazol-3-one (CID 58027510) is 2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4H-pyrazol-3-one is CC1=NN(C)C(=O)C1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.
What is the InChIKey of 2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4H-pyrazol-3-one?
The InChIKey is DPLGTQXRWZCVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,11H,1-3H3.
What are the key properties of 2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4H-pyrazol-3-one?
2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4H-pyrazol-3-one has a molecular weight of 362.33 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4H-pyrazol-3-one is sourced from PubChem (CID 58027510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).