2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate

C14H10F3N2O3- — CID 7131608

IUPAC2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)[O-]
InChIInChI=1S/C14H11F3N2O3/c1-7-11(12(20)13(21)22)8(2)19(18-7)10-5-3-4-9(6-10)14(15,16)17/h3-6H,1-2H3,(H,21,22)/p-1
InChIKeyDIZUBEDMZQHUFF-UHFFFAOYSA-M
MW311.24 g/mol
LogP1.44
Rot. Bonds3

About 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate (PubChem CID 7131608) has the molecular formula C14H10F3N2O3- and a molecular weight of 311.24 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate
PubChem CID7131608
Molecular FormulaC14H10F3N2O3-
Molecular Weight311.24 g/mol
Exact Mass311.06
IUPAC Name2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)[O-]
InChIInChI=1S/C14H11F3N2O3/c1-7-11(12(20)13(21)22)8(2)19(18-7)10-5-3-4-9(6-10)14(15,16)17/h3-6H,1-2H3,(H,21,22)/p-1
InChIKeyDIZUBEDMZQHUFF-UHFFFAOYSA-M
XLogP1.44
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate?
The IUPAC name of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate (CID 7131608) is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate.
What is the SMILES notation for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate?
The canonical SMILES for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate is Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)[O-].
What is the InChIKey of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate?
The InChIKey is DIZUBEDMZQHUFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11F3N2O3/c1-7-11(12(20)13(21)22)8(2)19(18-7)10-5-3-4-9(6-10)14(15,16)17/h3-6H,1-2H3,(H,21,22)/p-1.
What are the key properties of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate?
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate has a molecular weight of 311.24 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate is sourced from PubChem (CID 7131608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).