(E)-N-(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

C11H14F3N3O2 — CID 103915380

IUPAC(E)-N-(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCn1nccc1/C=C/C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C11H14F3N3O2/c1-16-9(4-5-15-16)2-3-10(19)17(6-7-18)8-11(12,13)14/h2-5,18H,6-8H2,1H3/b3-2+
InChIKeyOHOSSSRXJHWNDB-NSCUHMNNSA-N
MW277.25 g/mol
LogP0.82
Rot. Bonds5

About (E)-N-(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-N-(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 103915380) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is (E)-N-(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID103915380
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name(E)-N-(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCn1nccc1/C=C/C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C11H14F3N3O2/c1-16-9(4-5-15-16)2-3-10(19)17(6-7-18)8-11(12,13)14/h2-5,18H,6-8H2,1H3/b3-2+
InChIKeyOHOSSSRXJHWNDB-NSCUHMNNSA-N
XLogP0.82
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 50.82
H-Bond Donors ≤ 51
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 (E)-N-(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 103915380) is (E)-N-(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is Cn1nccc1/C=C/C(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of (E)-N-(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is OHOSSSRXJHWNDB-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-16-9(4-5-15-16)2-3-10(19)17(6-7-18)8-11(12,13)14/h2-5,18H,6-8H2,1H3/b3-2+.
What are the key properties of (E)-N-(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-N-(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 277.25 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 103915380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).