(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one

C14H16N2OS — CID 19540962

IUPAC(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)/C=C/c2ccc(C)s2)c1C
InChIInChI=1S/C14H16N2OS/c1-4-16-11(3)13(9-15-16)14(17)8-7-12-6-5-10(2)18-12/h5-9H,4H2,1-3H3/b8-7+
InChIKeyUTLQUQMICUMWLX-BQYQJAHWSA-N
MW260.36 g/mol
LogP3.48
Rot. Bonds4

About (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19540962) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID19540962
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)/C=C/c2ccc(C)s2)c1C
InChIInChI=1S/C14H16N2OS/c1-4-16-11(3)13(9-15-16)14(17)8-7-12-6-5-10(2)18-12/h5-9H,4H2,1-3H3/b8-7+
InChIKeyUTLQUQMICUMWLX-BQYQJAHWSA-N
XLogP3.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.48
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

(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541012
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19540982
(E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540862
3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 3461476
(E)-1-(2-hydroxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 163409620
(E)-3-(2-chloro-6-fluorophenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540848
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541011
1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 131632628
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19540846
(E)-1-(1-methylpyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19565441
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one
CID 167816958
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19563272

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 19540962) is (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one is CCn1ncc(C(=O)/C=C/c2ccc(C)s2)c1C.
What is the InChIKey of (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is UTLQUQMICUMWLX-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-4-16-11(3)13(9-15-16)14(17)8-7-12-6-5-10(2)18-12/h5-9H,4H2,1-3H3/b8-7+.
What are the key properties of (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 260.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19540962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).