(E)-3-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]prop-2-enamide

C16H16F3N3O3 — CID 19340706

IUPAC(E)-3-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cnn(COCC(F)(F)F)c2)cc1
InChIInChI=1S/C16H16F3N3O3/c1-24-14-5-2-12(3-6-14)4-7-15(23)21-13-8-20-22(9-13)11-25-10-16(17,18)19/h2-9H,10-11H2,1H3,(H,21,23)/b7-4+
InChIKeyPKDJBIWVSBDITI-QPJJXVBHSA-N
MW355.32 g/mol
LogP3.08
Rot. Bonds7

About (E)-3-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 19340706) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]prop-2-enamide
PubChem CID19340706
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cnn(COCC(F)(F)F)c2)cc1
InChIInChI=1S/C16H16F3N3O3/c1-24-14-5-2-12(3-6-14)4-7-15(23)21-13-8-20-22(9-13)11-25-10-16(17,18)19/h2-9H,10-11H2,1H3,(H,21,23)/b7-4+
InChIKeyPKDJBIWVSBDITI-QPJJXVBHSA-N
XLogP3.08
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]prop-2-enamide (CID 19340706) is (E)-3-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cnn(COCC(F)(F)F)c2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is PKDJBIWVSBDITI-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-24-14-5-2-12(3-6-14)4-7-15(23)21-13-8-20-22(9-13)11-25-10-16(17,18)19/h2-9H,10-11H2,1H3,(H,21,23)/b7-4+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 355.32 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 19340706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).