(E)-3-(1-ethylpyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide

C15H13F4N3O — CID 844779

IUPAC(E)-3-(1-ethylpyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2F)cn1
InChIInChI=1S/C15H13F4N3O/c1-2-22-9-10(8-20-22)3-6-14(23)21-13-7-11(15(17,18)19)4-5-12(13)16/h3-9H,2H2,1H3,(H,21,23)/b6-3+
InChIKeyFGQZHRBDHZKMGH-ZZXKWVIFSA-N
MW327.28 g/mol
LogP3.71
Rot. Bonds4

About (E)-3-(1-ethylpyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide

(E)-3-(1-ethylpyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 844779) has the molecular formula C15H13F4N3O and a molecular weight of 327.28 g/mol. Its IUPAC name is (E)-3-(1-ethylpyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-ethylpyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID844779
Molecular FormulaC15H13F4N3O
Molecular Weight327.28 g/mol
Exact Mass327.10
IUPAC Name(E)-3-(1-ethylpyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2F)cn1
InChIInChI=1S/C15H13F4N3O/c1-2-22-9-10(8-20-22)3-6-14(23)21-13-7-11(15(17,18)19)4-5-12(13)16/h3-9H,2H2,1H3,(H,21,23)/b6-3+
InChIKeyFGQZHRBDHZKMGH-ZZXKWVIFSA-N
XLogP3.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-(1-ethylpyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-ethylpyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 844779) is (E)-3-(1-ethylpyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-ethylpyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-ethylpyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide is CCn1cc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2F)cn1.
What is the InChIKey of (E)-3-(1-ethylpyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is FGQZHRBDHZKMGH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H13F4N3O/c1-2-22-9-10(8-20-22)3-6-14(23)21-13-7-11(15(17,18)19)4-5-12(13)16/h3-9H,2H2,1H3,(H,21,23)/b6-3+.
What are the key properties of (E)-3-(1-ethylpyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-(1-ethylpyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 327.28 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethylpyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 844779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).