[3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate

C16H17F3N2O2 — CID 2744581

IUPAC[3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)Oc2cccc(C(F)(F)F)c2)n(C(C)(C)C)n1
InChIInChI=1S/C16H17F3N2O2/c1-10-8-13(21(20-10)15(2,3)4)14(22)23-12-7-5-6-11(9-12)16(17,18)19/h5-9H,1-4H3
InChIKeyUAPKFTVLXIWEHY-UHFFFAOYSA-N
MW326.32 g/mol
LogP4.18
Rot. Bonds2

About [3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate

[3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate (PubChem CID 2744581) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate
PubChem CID2744581
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name[3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)Oc2cccc(C(F)(F)F)c2)n(C(C)(C)C)n1
InChIInChI=1S/C16H17F3N2O2/c1-10-8-13(21(20-10)15(2,3)4)14(22)23-12-7-5-6-11(9-12)16(17,18)19/h5-9H,1-4H3
InChIKeyUAPKFTVLXIWEHY-UHFFFAOYSA-N
XLogP4.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-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 [3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate (CID 2744581) is [3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate is Cc1cc(C(=O)Oc2cccc(C(F)(F)F)c2)n(C(C)(C)C)n1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate?
The InChIKey is UAPKFTVLXIWEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-10-8-13(21(20-10)15(2,3)4)14(22)23-12-7-5-6-11(9-12)16(17,18)19/h5-9H,1-4H3.
What are the key properties of [3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate?
[3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate has a molecular weight of 326.32 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 2744581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).