(E)-3-(3,5-dimethylpyrazol-1-yl)-1-thiophen-2-ylprop-2-en-1-one

C12H12N2OS — CID 167993242

IUPAC(E)-3-(3,5-dimethylpyrazol-1-yl)-1-thiophen-2-ylprop-2-en-1-one
SMILESCc1cc(C)n(/C=C/C(=O)c2cccs2)n1
InChIInChI=1S/C12H12N2OS/c1-9-8-10(2)14(13-9)6-5-11(15)12-4-3-7-16-12/h3-8H,1-2H3/b6-5+
InChIKeyXSOMDDPQHDANFI-AATRIKPKSA-N
MW232.31 g/mol
LogP2.92
Rot. Bonds3

About (E)-3-(3,5-dimethylpyrazol-1-yl)-1-thiophen-2-ylprop-2-en-1-one

(E)-3-(3,5-dimethylpyrazol-1-yl)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 167993242) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is (E)-3-(3,5-dimethylpyrazol-1-yl)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethylpyrazol-1-yl)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID167993242
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name(E)-3-(3,5-dimethylpyrazol-1-yl)-1-thiophen-2-ylprop-2-en-1-one
SMILESCc1cc(C)n(/C=C/C(=O)c2cccs2)n1
InChIInChI=1S/C12H12N2OS/c1-9-8-10(2)14(13-9)6-5-11(15)12-4-3-7-16-12/h3-8H,1-2H3/b6-5+
InChIKeyXSOMDDPQHDANFI-AATRIKPKSA-N
XLogP2.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.92
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-(3,5-dimethylpyrazol-1-yl)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dimethylpyrazol-1-yl)-1-thiophen-2-ylprop-2-en-1-one (CID 167993242) is (E)-3-(3,5-dimethylpyrazol-1-yl)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethylpyrazol-1-yl)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethylpyrazol-1-yl)-1-thiophen-2-ylprop-2-en-1-one is Cc1cc(C)n(/C=C/C(=O)c2cccs2)n1.
What is the InChIKey of (E)-3-(3,5-dimethylpyrazol-1-yl)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is XSOMDDPQHDANFI-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-9-8-10(2)14(13-9)6-5-11(15)12-4-3-7-16-12/h3-8H,1-2H3/b6-5+.
What are the key properties of (E)-3-(3,5-dimethylpyrazol-1-yl)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(3,5-dimethylpyrazol-1-yl)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 232.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethylpyrazol-1-yl)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 167993242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).