3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate

C21H17N2O5S- — CID 7798643

IUPAC3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate
SMILESO=C([O-])CCn1cc(/C=C/C(=O)c2cccs2)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H18N2O5S/c24-16(19-2-1-11-29-19)5-3-15-13-23(8-7-20(25)26)22-21(15)14-4-6-17-18(12-14)28-10-9-27-17/h1-6,11-13H,7-10H2,(H,25,26)/p-1/b5-3+
InChIKeyATICSJROXRCZCW-HWKANZROSA-M
MW409.44 g/mol
LogP2.42
Rot. Bonds7

About 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate

3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate (PubChem CID 7798643) has the molecular formula C21H17N2O5S- and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate
PubChem CID7798643
Molecular FormulaC21H17N2O5S-
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate
SMILESO=C([O-])CCn1cc(/C=C/C(=O)c2cccs2)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H18N2O5S/c24-16(19-2-1-11-29-19)5-3-15-13-23(8-7-20(25)26)22-21(15)14-4-6-17-18(12-14)28-10-9-27-17/h1-6,11-13H,7-10H2,(H,25,26)/p-1/b5-3+
InChIKeyATICSJROXRCZCW-HWKANZROSA-M
XLogP2.42
TPSA93.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 4961903
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde
CID 61266666
(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6235927
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-4-carbaldehyde
CID 61266108
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 3975125
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide
CID 4671125
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 4995424
(E)-3-(2-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 5387158
[(3R)-2-oxooxolan-3-yl] (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92929913
3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2389007
3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one
CID 4169973
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(thiophene-2-carbonyl)thiophene-2-carbohydrazide
CID 17491051

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate?
The IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate (CID 7798643) is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate.
What is the SMILES notation for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate?
The canonical SMILES for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate is O=C([O-])CCn1cc(/C=C/C(=O)c2cccs2)c(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate?
The InChIKey is ATICSJROXRCZCW-HWKANZROSA-M. The full InChI is InChI=1S/C21H18N2O5S/c24-16(19-2-1-11-29-19)5-3-15-13-23(8-7-20(25)26)22-21(15)14-4-6-17-18(12-14)28-10-9-27-17/h1-6,11-13H,7-10H2,(H,25,26)/p-1/b5-3+.
What are the key properties of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate?
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate has a molecular weight of 409.44 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 7798643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).