3-(1-methylpyrazol-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid

C13H12F3N3O2 — CID 86716243

IUPAC3-(1-methylpyrazol-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILESCn1cc(C(CC(=O)O)c2ccc(C(F)(F)F)nc2)cn1
InChIInChI=1S/C13H12F3N3O2/c1-19-7-9(6-18-19)10(4-12(20)21)8-2-3-11(17-5-8)13(14,15)16/h2-3,5-7,10H,4H2,1H3,(H,20,21)
InChIKeyBUNZYGDVVNMBHA-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.44
Rot. Bonds4

About 3-(1-methylpyrazol-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid

3-(1-methylpyrazol-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid (PubChem CID 86716243) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
PubChem CID86716243
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name3-(1-methylpyrazol-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILESCn1cc(C(CC(=O)O)c2ccc(C(F)(F)F)nc2)cn1
InChIInChI=1S/C13H12F3N3O2/c1-19-7-9(6-18-19)10(4-12(20)21)8-2-3-11(17-5-8)13(14,15)16/h2-3,5-7,10H,4H2,1H3,(H,20,21)
InChIKeyBUNZYGDVVNMBHA-UHFFFAOYSA-N
XLogP2.44
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1-methylpyrazol-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid (CID 86716243) is 3-(1-methylpyrazol-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid is Cn1cc(C(CC(=O)O)c2ccc(C(F)(F)F)nc2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The InChIKey is BUNZYGDVVNMBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-19-7-9(6-18-19)10(4-12(20)21)8-2-3-11(17-5-8)13(14,15)16/h2-3,5-7,10H,4H2,1H3,(H,20,21).
What are the key properties of 3-(1-methylpyrazol-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
3-(1-methylpyrazol-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid has a molecular weight of 299.25 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 86716243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).