(E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one

C19H18N2OS — CID 19561498

IUPAC(E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ccc(/C=C/C(=O)c2ccc(Cc3ccccc3)s2)n1
InChIInChI=1S/C19H18N2OS/c1-2-21-13-12-16(20-21)8-10-18(22)19-11-9-17(23-19)14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3/b10-8+
InChIKeyWPBCMWCGFWTHHH-CSKARUKUSA-N
MW322.43 g/mol
LogP4.45
Rot. Bonds6

About (E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one

(E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19561498) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is (E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19561498
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name(E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ccc(/C=C/C(=O)c2ccc(Cc3ccccc3)s2)n1
InChIInChI=1S/C19H18N2OS/c1-2-21-13-12-16(20-21)8-10-18(22)19-11-9-17(23-19)14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3/b10-8+
InChIKeyWPBCMWCGFWTHHH-CSKARUKUSA-N
XLogP4.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-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-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one (CID 19561498) is (E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one is CCn1ccc(/C=C/C(=O)c2ccc(Cc3ccccc3)s2)n1.
What is the InChIKey of (E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is WPBCMWCGFWTHHH-CSKARUKUSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-2-21-13-12-16(20-21)8-10-18(22)19-11-9-17(23-19)14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3/b10-8+.
What are the key properties of (E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
(E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 322.43 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19561498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).