(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one

C15H17BrN2OS — CID 19544850

IUPAC(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCCc1sc(C(=O)/C=C/c2cnn(CC)c2)cc1Br
InChIInChI=1S/C15H17BrN2OS/c1-3-5-14-12(16)8-15(20-14)13(19)7-6-11-9-17-18(4-2)10-11/h6-10H,3-5H2,1-2H3/b7-6+
InChIKeyVEQJSVDAJOIXEB-VOTSOKGWSA-N
MW353.29 g/mol
LogP4.58
Rot. Bonds6

About (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one

(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19544850) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19544850
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC Name(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCCc1sc(C(=O)/C=C/c2cnn(CC)c2)cc1Br
InChIInChI=1S/C15H17BrN2OS/c1-3-5-14-12(16)8-15(20-14)13(19)7-6-11-9-17-18(4-2)10-11/h6-10H,3-5H2,1-2H3/b7-6+
InChIKeyVEQJSVDAJOIXEB-VOTSOKGWSA-N
XLogP4.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one (CID 19544850) is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one is CCCc1sc(C(=O)/C=C/c2cnn(CC)c2)cc1Br.
What is the InChIKey of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is VEQJSVDAJOIXEB-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c1-3-5-14-12(16)8-15(20-14)13(19)7-6-11-9-17-18(4-2)10-11/h6-10H,3-5H2,1-2H3/b7-6+.
What are the key properties of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 353.29 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19544850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).