(E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one

C12H12N2OS — CID 5376739

IUPAC(E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2cccs2)cnn1C
InChIInChI=1S/C12H12N2OS/c1-9-10(8-13-14(9)2)5-6-11(15)12-4-3-7-16-12/h3-8H,1-2H3/b6-5+
InChIKeyCASRTAOYDNMUOI-AATRIKPKSA-N
MW232.31 g/mol
LogP2.69
Rot. Bonds3

About (E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one

(E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 5376739) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID5376739
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2cccs2)cnn1C
InChIInChI=1S/C12H12N2OS/c1-9-10(8-13-14(9)2)5-6-11(15)12-4-3-7-16-12/h3-8H,1-2H3/b6-5+
InChIKeyCASRTAOYDNMUOI-AATRIKPKSA-N
XLogP2.69
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 ≤ 52.69
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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Related Compounds

phenyl[3-(2-thienyl)-1H-pyrazol-1-yl]methanone
CID 2814851
(E)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 6031997
3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(2-thienyl)-2-propen-1-one
CID 6162770
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 6261005
LON-WEI-4d77710c-70
CID 2822904
{1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}(3-methyl-2-thienyl)methanone
CID 16190092
1-(2-thienyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-propen-1-one
CID 5998314
{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}(3-methyl-2-thienyl)methanone
CID 16192233
{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}(3-methyl-2-thienyl)methanone
CID 16190649
1,5-dimethyl-N-(4-oxo-4-thiophen-2-ylbutan-2-yl)pyrazole-4-carboxamide
CID 84594963
N-[(1Z)-2-(3,5-dimethyl-1-pentylpyrazol-4-yl)-1-azavinyl]-2-thienylcarboxamide
CID 5725430
N-[(1-ethyl-1H-pyrazol-5-yl)methyl]-N,4,5-trimethylthiophene-2-carboxamide
CID 19585651

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one (CID 5376739) is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one is Cc1c(/C=C/C(=O)c2cccs2)cnn1C.
What is the InChIKey of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is CASRTAOYDNMUOI-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-9-10(8-13-14(9)2)5-6-11(15)12-4-3-7-16-12/h3-8H,1-2H3/b6-5+.
What are the key properties of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 232.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 5376739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).