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

C14H11F3N2O3 — CID 7131609

IUPAC2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetic acid
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)
InChIKeyDIZUBEDMZQHUFF-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.78
Rot. Bonds3

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

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetic acid (PubChem CID 7131609) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetic acid
PubChem CID7131609
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Name2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetic acid
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)
InChIKeyDIZUBEDMZQHUFF-UHFFFAOYSA-N
XLogP2.78
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-oxoacetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetic acid (CID 7131609) is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetic acid 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-oxoacetic acid?
The InChIKey is DIZUBEDMZQHUFF-UHFFFAOYSA-N. 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).
What are the key properties of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetic acid?
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetic acid has a molecular weight of 312.25 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetic acid is sourced from PubChem (CID 7131609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).