ethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate

C11H13F3N2O2 — CID 168907662

IUPACethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O2/c1-3-18-10(17)8(2)4-9-5-15-16(6-9)7-11(12,13)14/h4-6H,3,7H2,1-2H3/b8-4+
InChIKeyVVMIRPZRDYTPSF-XBXARRHUSA-N
MW262.23 g/mol
LogP2.41
Rot. Bonds4

About ethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate

ethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 168907662) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
PubChem CID168907662
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Nameethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O2/c1-3-18-10(17)8(2)4-9-5-15-16(6-9)7-11(12,13)14/h4-6H,3,7H2,1-2H3/b8-4+
InChIKeyVVMIRPZRDYTPSF-XBXARRHUSA-N
XLogP2.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)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 ethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate (CID 168907662) is ethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate is CCOC(=O)/C(C)=C/c1cnn(CC(F)(F)F)c1.
What is the InChIKey of ethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is VVMIRPZRDYTPSF-XBXARRHUSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-3-18-10(17)8(2)4-9-5-15-16(6-9)7-11(12,13)14/h4-6H,3,7H2,1-2H3/b8-4+.
What are the key properties of ethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
ethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 262.23 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 168907662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).