[2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-yl] propanoate

C19H20N2O5S2 — CID 89169423

IUPAC[2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-yl] propanoate
SMILESCCC(=O)Oc1ccc(OC(=O)CC)c2c1SC(=C1C(=O)N(C)N=C1CC)S2
InChIInChI=1S/C19H20N2O5S2/c1-5-10-15(18(24)21(4)20-10)19-27-16-11(25-13(22)6-2)8-9-12(17(16)28-19)26-14(23)7-3/h8-9H,5-7H2,1-4H3
InChIKeyNCSOARBBFGOMPZ-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.96
Rot. Bonds5

About [2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-yl] propanoate

[2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-yl] propanoate (PubChem CID 89169423) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is [2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-yl] propanoate.

Molecular Properties

Compound Name[2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-yl] propanoate
PubChem CID89169423
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC Name[2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-yl] propanoate
SMILESCCC(=O)Oc1ccc(OC(=O)CC)c2c1SC(=C1C(=O)N(C)N=C1CC)S2
InChIInChI=1S/C19H20N2O5S2/c1-5-10-15(18(24)21(4)20-10)19-27-16-11(25-13(22)6-2)8-9-12(17(16)28-19)26-14(23)7-3/h8-9H,5-7H2,1-4H3
InChIKeyNCSOARBBFGOMPZ-UHFFFAOYSA-N
XLogP3.96
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-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

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-yl] propanoate?
The IUPAC name of [2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-yl] propanoate (CID 89169423) is [2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-yl] propanoate.
What is the SMILES notation for [2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-yl] propanoate?
The canonical SMILES for [2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-yl] propanoate is CCC(=O)Oc1ccc(OC(=O)CC)c2c1SC(=C1C(=O)N(C)N=C1CC)S2.
What is the InChIKey of [2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-yl] propanoate?
The InChIKey is NCSOARBBFGOMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c1-5-10-15(18(24)21(4)20-10)19-27-16-11(25-13(22)6-2)8-9-12(17(16)28-19)26-14(23)7-3/h8-9H,5-7H2,1-4H3.
What are the key properties of [2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-yl] propanoate?
[2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-yl] propanoate has a molecular weight of 420.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-yl] propanoate is sourced from PubChem (CID 89169423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).