methyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate

C11H13F3N2O2 — CID 77101183

IUPACmethyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate
SMILESCCC(=CCn1cc(C(F)(F)F)cn1)C(=O)OC
InChIInChI=1S/C11H13F3N2O2/c1-3-8(10(17)18-2)4-5-16-7-9(6-15-16)11(12,13)14/h4,6-7H,3,5H2,1-2H3
InChIKeyPHTLBPKINZTXJI-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.41
Rot. Bonds4

About methyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate

methyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate (PubChem CID 77101183) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is methyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate
PubChem CID77101183
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Namemethyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate
SMILESCCC(=CCn1cc(C(F)(F)F)cn1)C(=O)OC
InChIInChI=1S/C11H13F3N2O2/c1-3-8(10(17)18-2)4-5-16-7-9(6-15-16)11(12,13)14/h4,6-7H,3,5H2,1-2H3
InChIKeyPHTLBPKINZTXJI-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate (CID 77101183) is methyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate is CCC(=CCn1cc(C(F)(F)F)cn1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate?
The InChIKey is PHTLBPKINZTXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-3-8(10(17)18-2)4-5-16-7-9(6-15-16)11(12,13)14/h4,6-7H,3,5H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate?
methyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-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 methyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate is sourced from PubChem (CID 77101183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).