methyl 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate

C10H11F3N2O2 — CID 69419472

IUPACmethyl 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(C(F)(F)F)nn(C)c1C
InChIInChI=1S/C10H11F3N2O2/c1-6-7(4-5-8(16)17-3)9(10(11,12)13)14-15(6)2/h4-5H,1-3H3
InChIKeyPFKAOOOWNOMEGS-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.93
Rot. Bonds2

About methyl 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate

methyl 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 69419472) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is methyl 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
PubChem CID69419472
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Namemethyl 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(C(F)(F)F)nn(C)c1C
InChIInChI=1S/C10H11F3N2O2/c1-6-7(4-5-8(16)17-3)9(10(11,12)13)14-15(6)2/h4-5H,1-3H3
InChIKeyPFKAOOOWNOMEGS-UHFFFAOYSA-N
XLogP1.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.93
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 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate (CID 69419472) is methyl 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate is COC(=O)C=Cc1c(C(F)(F)F)nn(C)c1C.
What is the InChIKey of methyl 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is PFKAOOOWNOMEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-6-7(4-5-8(16)17-3)9(10(11,12)13)14-15(6)2/h4-5H,1-3H3.
What are the key properties of methyl 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
methyl 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 248.20 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 69419472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).