N-[(E)-2-[3-ethoxy-5-(2,2,2-trifluoroethyl)pyrazol-1-yl]ethenyl]methanimine;prop-2-en-1-amine

C13H19F3N4O — CID 143484485

IUPACN-[(E)-2-[3-ethoxy-5-(2,2,2-trifluoroethyl)pyrazol-1-yl]ethenyl]methanimine;prop-2-en-1-amine
SMILESC=CCN.C=N/C=C/n1nc(OCC)cc1CC(F)(F)F
InChIInChI=1S/C10H12F3N3O.C3H7N/c1-3-17-9-6-8(7-10(11,12)13)16(15-9)5-4-14-2;1-2-3-4/h4-6H,2-3,7H2,1H3;2H,1,3-4H2/b5-4+;
InChIKeyMUVVAHLVHSYFFL-FXRZFVDSSA-N
MW304.32 g/mol
LogP2.65
Rot. Bonds6

About N-[(E)-2-[3-ethoxy-5-(2,2,2-trifluoroethyl)pyrazol-1-yl]ethenyl]methanimine;prop-2-en-1-amine

N-[(E)-2-[3-ethoxy-5-(2,2,2-trifluoroethyl)pyrazol-1-yl]ethenyl]methanimine;prop-2-en-1-amine (PubChem CID 143484485) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is N-[(E)-2-[3-ethoxy-5-(2,2,2-trifluoroethyl)pyrazol-1-yl]ethenyl]methanimine;prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(E)-2-[3-ethoxy-5-(2,2,2-trifluoroethyl)pyrazol-1-yl]ethenyl]methanimine;prop-2-en-1-amine
PubChem CID143484485
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC NameN-[(E)-2-[3-ethoxy-5-(2,2,2-trifluoroethyl)pyrazol-1-yl]ethenyl]methanimine;prop-2-en-1-amine
SMILESC=CCN.C=N/C=C/n1nc(OCC)cc1CC(F)(F)F
InChIInChI=1S/C10H12F3N3O.C3H7N/c1-3-17-9-6-8(7-10(11,12)13)16(15-9)5-4-14-2;1-2-3-4/h4-6H,2-3,7H2,1H3;2H,1,3-4H2/b5-4+;
InChIKeyMUVVAHLVHSYFFL-FXRZFVDSSA-N
XLogP2.65
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[3-ethoxy-5-(2,2,2-trifluoroethyl)pyrazol-1-yl]ethenyl]methanimine;prop-2-en-1-amine?
The IUPAC name of N-[(E)-2-[3-ethoxy-5-(2,2,2-trifluoroethyl)pyrazol-1-yl]ethenyl]methanimine;prop-2-en-1-amine (CID 143484485) is N-[(E)-2-[3-ethoxy-5-(2,2,2-trifluoroethyl)pyrazol-1-yl]ethenyl]methanimine;prop-2-en-1-amine.
What is the SMILES notation for N-[(E)-2-[3-ethoxy-5-(2,2,2-trifluoroethyl)pyrazol-1-yl]ethenyl]methanimine;prop-2-en-1-amine?
The canonical SMILES for N-[(E)-2-[3-ethoxy-5-(2,2,2-trifluoroethyl)pyrazol-1-yl]ethenyl]methanimine;prop-2-en-1-amine is C=CCN.C=N/C=C/n1nc(OCC)cc1CC(F)(F)F.
What is the InChIKey of N-[(E)-2-[3-ethoxy-5-(2,2,2-trifluoroethyl)pyrazol-1-yl]ethenyl]methanimine;prop-2-en-1-amine?
The InChIKey is MUVVAHLVHSYFFL-FXRZFVDSSA-N. The full InChI is InChI=1S/C10H12F3N3O.C3H7N/c1-3-17-9-6-8(7-10(11,12)13)16(15-9)5-4-14-2;1-2-3-4/h4-6H,2-3,7H2,1H3;2H,1,3-4H2/b5-4+;.
What are the key properties of N-[(E)-2-[3-ethoxy-5-(2,2,2-trifluoroethyl)pyrazol-1-yl]ethenyl]methanimine;prop-2-en-1-amine?
N-[(E)-2-[3-ethoxy-5-(2,2,2-trifluoroethyl)pyrazol-1-yl]ethenyl]methanimine;prop-2-en-1-amine has a molecular weight of 304.32 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[3-ethoxy-5-(2,2,2-trifluoroethyl)pyrazol-1-yl]ethenyl]methanimine;prop-2-en-1-amine is sourced from PubChem (CID 143484485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).