(4E)-2-methyl-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-5-(trifluoromethyl)pyrazol-3-one

C15H16F3N3OS — CID 58473423

IUPAC(4E)-2-methyl-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-5-(trifluoromethyl)pyrazol-3-one
SMILESCN1N=C(C(F)(F)F)/C(=C\c2ccc(N3CCCCC3)s2)C1=O
InChIInChI=1S/C15H16F3N3OS/c1-20-14(22)11(13(19-20)15(16,17)18)9-10-5-6-12(23-10)21-7-3-2-4-8-21/h5-6,9H,2-4,7-8H2,1H3/b11-9+
InChIKeyUIHWUIHWIAWIGU-PKNBQFBNSA-N
MW343.37 g/mol
LogP3.51
Rot. Bonds2

About (4E)-2-methyl-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-5-(trifluoromethyl)pyrazol-3-one

(4E)-2-methyl-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 58473423) has the molecular formula C15H16F3N3OS and a molecular weight of 343.37 g/mol. Its IUPAC name is (4E)-2-methyl-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-methyl-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-5-(trifluoromethyl)pyrazol-3-one
PubChem CID58473423
Molecular FormulaC15H16F3N3OS
Molecular Weight343.37 g/mol
Exact Mass343.10
IUPAC Name(4E)-2-methyl-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-5-(trifluoromethyl)pyrazol-3-one
SMILESCN1N=C(C(F)(F)F)/C(=C\c2ccc(N3CCCCC3)s2)C1=O
InChIInChI=1S/C15H16F3N3OS/c1-20-14(22)11(13(19-20)15(16,17)18)9-10-5-6-12(23-10)21-7-3-2-4-8-21/h5-6,9H,2-4,7-8H2,1H3/b11-9+
InChIKeyUIHWUIHWIAWIGU-PKNBQFBNSA-N
XLogP3.51
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-methyl-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of (4E)-2-methyl-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-5-(trifluoromethyl)pyrazol-3-one (CID 58473423) is (4E)-2-methyl-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for (4E)-2-methyl-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for (4E)-2-methyl-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-5-(trifluoromethyl)pyrazol-3-one is CN1N=C(C(F)(F)F)/C(=C\c2ccc(N3CCCCC3)s2)C1=O.
What is the InChIKey of (4E)-2-methyl-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is UIHWUIHWIAWIGU-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H16F3N3OS/c1-20-14(22)11(13(19-20)15(16,17)18)9-10-5-6-12(23-10)21-7-3-2-4-8-21/h5-6,9H,2-4,7-8H2,1H3/b11-9+.
What are the key properties of (4E)-2-methyl-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-5-(trifluoromethyl)pyrazol-3-one?
(4E)-2-methyl-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 343.37 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-methyl-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 58473423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).