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

C9H9F3N2O2 — CID 171137620

IUPACmethyl 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C9H9F3N2O2/c1-16-8(15)3-2-7-4-13-14(5-7)6-9(10,11)12/h2-5H,6H2,1H3
InChIKeyVJLRSXFIMAGJRN-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.63
Rot. Bonds3

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

methyl 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 171137620) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is methyl 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
PubChem CID171137620
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Namemethyl 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C9H9F3N2O2/c1-16-8(15)3-2-7-4-13-14(5-7)6-9(10,11)12/h2-5H,6H2,1H3
InChIKeyVJLRSXFIMAGJRN-UHFFFAOYSA-N
XLogP1.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.63
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-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate (CID 171137620) is methyl 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate is COC(=O)C=Cc1cnn(CC(F)(F)F)c1.
What is the InChIKey of methyl 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is VJLRSXFIMAGJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-16-8(15)3-2-7-4-13-14(5-7)6-9(10,11)12/h2-5H,6H2,1H3.
What are the key properties of methyl 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
methyl 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 234.18 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 171137620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).