tert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate

C12H15F3N2O2 — CID 172536412

IUPACtert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
SMILESCn1ncc(/C=C/C(=O)OC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-11(2,3)19-9(18)6-5-8-7-16-17(4)10(8)12(13,14)15/h5-7H,1-4H3/b6-5+
InChIKeyBKZJUSOZYISATL-AATRIKPKSA-N
MW276.26 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate

tert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 172536412) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is tert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
PubChem CID172536412
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Nametert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
SMILESCn1ncc(/C=C/C(=O)OC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-11(2,3)19-9(18)6-5-8-7-16-17(4)10(8)12(13,14)15/h5-7H,1-4H3/b6-5+
InChIKeyBKZJUSOZYISATL-AATRIKPKSA-N
XLogP2.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate 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 tert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate (CID 172536412) is tert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate is Cn1ncc(/C=C/C(=O)OC(C)(C)C)c1C(F)(F)F.
What is the InChIKey of tert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is BKZJUSOZYISATL-AATRIKPKSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-11(2,3)19-9(18)6-5-8-7-16-17(4)10(8)12(13,14)15/h5-7H,1-4H3/b6-5+.
What are the key properties of tert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
tert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 276.26 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 172536412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).