(E)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one

C17H18F3N3OS — CID 24962100

IUPAC(E)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(/C=C/C(=O)N2CCCCC2)s1
InChIInChI=1S/C17H18F3N3OS/c1-22-13(11-15(21-22)17(18,19)20)14-7-5-12(25-14)6-8-16(24)23-9-3-2-4-10-23/h5-8,11H,2-4,9-10H2,1H3/b8-6+
InChIKeyCXNOCXYUCRQHNI-SOFGYWHQSA-N
MW369.41 g/mol
LogP4.19
Rot. Bonds3

About (E)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one

(E)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 24962100) has the molecular formula C17H18F3N3OS and a molecular weight of 369.41 g/mol. Its IUPAC name is (E)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one
PubChem CID24962100
Molecular FormulaC17H18F3N3OS
Molecular Weight369.41 g/mol
Exact Mass369.11
IUPAC Name(E)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(/C=C/C(=O)N2CCCCC2)s1
InChIInChI=1S/C17H18F3N3OS/c1-22-13(11-15(21-22)17(18,19)20)14-7-5-12(25-14)6-8-16(24)23-9-3-2-4-10-23/h5-8,11H,2-4,9-10H2,1H3/b8-6+
InChIKeyCXNOCXYUCRQHNI-SOFGYWHQSA-N
XLogP4.19
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
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)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one (CID 24962100) is (E)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one is Cn1nc(C(F)(F)F)cc1-c1ccc(/C=C/C(=O)N2CCCCC2)s1.
What is the InChIKey of (E)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is CXNOCXYUCRQHNI-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H18F3N3OS/c1-22-13(11-15(21-22)17(18,19)20)14-7-5-12(25-14)6-8-16(24)23-9-3-2-4-10-23/h5-8,11H,2-4,9-10H2,1H3/b8-6+.
What are the key properties of (E)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one?
(E)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 369.41 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 24962100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).