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

C13H12F3N3O2 — CID 16771850

IUPAC2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)O
InChIInChI=1S/C13H12F3N3O2/c1-7-10(5-12(20)21)8(2)19(18-7)11-4-3-9(6-17-11)13(14,15)16/h3-4,6H,5H2,1-2H3,(H,20,21)
InChIKeyGPQOAFUQAGXDHY-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.53
Rot. Bonds3

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

2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetic acid (PubChem CID 16771850) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetic acid
PubChem CID16771850
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)O
InChIInChI=1S/C13H12F3N3O2/c1-7-10(5-12(20)21)8(2)19(18-7)11-4-3-9(6-17-11)13(14,15)16/h3-4,6H,5H2,1-2H3,(H,20,21)
InChIKeyGPQOAFUQAGXDHY-UHFFFAOYSA-N
XLogP2.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetic acid (CID 16771850) is 2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetic acid is Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetic acid?
The InChIKey is GPQOAFUQAGXDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-7-10(5-12(20)21)8(2)19(18-7)11-4-3-9(6-17-11)13(14,15)16/h3-4,6H,5H2,1-2H3,(H,20,21).
What are the key properties of 2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetic acid has a molecular weight of 299.25 g/mol, XLogP of 2.53, 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-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 16771850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).