(2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate

C14H14F3N3O2 — CID 71967846

IUPAC(2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OC(c2ccccn2)C(F)(F)F)n[nH]1
InChIInChI=1S/C14H14F3N3O2/c1-2-5-9-8-11(20-19-9)13(21)22-12(14(15,16)17)10-6-3-4-7-18-10/h3-4,6-8,12H,2,5H2,1H3,(H,19,20)
InChIKeyPOZIELTZWCKITA-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.22
Rot. Bonds5

About (2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate

(2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate (PubChem CID 71967846) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate
PubChem CID71967846
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name(2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OC(c2ccccn2)C(F)(F)F)n[nH]1
InChIInChI=1S/C14H14F3N3O2/c1-2-5-9-8-11(20-19-9)13(21)22-12(14(15,16)17)10-6-3-4-7-18-10/h3-4,6-8,12H,2,5H2,1H3,(H,19,20)
InChIKeyPOZIELTZWCKITA-UHFFFAOYSA-N
XLogP3.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate 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 (2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate?
The IUPAC name of (2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate (CID 71967846) is (2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate is CCCc1cc(C(=O)OC(c2ccccn2)C(F)(F)F)n[nH]1.
What is the InChIKey of (2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate?
The InChIKey is POZIELTZWCKITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-2-5-9-8-11(20-19-9)13(21)22-12(14(15,16)17)10-6-3-4-7-18-10/h3-4,6-8,12H,2,5H2,1H3,(H,19,20).
What are the key properties of (2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate?
(2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate has a molecular weight of 313.28 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-pyridin-2-ylethyl) 5-propyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 71967846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).