(E)-N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C20H16F3N3O2S — CID 66929067

IUPAC(E)-N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(=O)c1ccc(Cn2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)n2)s1
InChIInChI=1S/C20H16F3N3O2S/c1-13(27)17-8-7-16(29-17)12-26-11-10-18(25-26)24-19(28)9-4-14-2-5-15(6-3-14)20(21,22)23/h2-11H,12H2,1H3,(H,24,25,28)/b9-4+
InChIKeySYICOLAGWQMGBM-RUDMXATFSA-N
MW419.43 g/mol
LogP4.87
Rot. Bonds6

About (E)-N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 66929067) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is (E)-N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID66929067
Molecular FormulaC20H16F3N3O2S
Molecular Weight419.43 g/mol
Exact Mass419.09
IUPAC Name(E)-N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(=O)c1ccc(Cn2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)n2)s1
InChIInChI=1S/C20H16F3N3O2S/c1-13(27)17-8-7-16(29-17)12-26-11-10-18(25-26)24-19(28)9-4-14-2-5-15(6-3-14)20(21,22)23/h2-11H,12H2,1H3,(H,24,25,28)/b9-4+
InChIKeySYICOLAGWQMGBM-RUDMXATFSA-N
XLogP4.87
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.87
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)-N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 66929067) is (E)-N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CC(=O)c1ccc(Cn2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)n2)s1.
What is the InChIKey of (E)-N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is SYICOLAGWQMGBM-RUDMXATFSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c1-13(27)17-8-7-16(29-17)12-26-11-10-18(25-26)24-19(28)9-4-14-2-5-15(6-3-14)20(21,22)23/h2-11H,12H2,1H3,(H,24,25,28)/b9-4+.
What are the key properties of (E)-N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 419.43 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 66929067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).