diethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate

C17H21N3O6S — CID 2310181

IUPACdiethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1cnn(-c2sc(C(=O)OCC)c(C)c2C(=O)OCC)c1N
InChIInChI=1S/C17H21N3O6S/c1-5-24-15(21)10-8-19-20(13(10)18)14-11(16(22)25-6-2)9(4)12(27-14)17(23)26-7-3/h8H,5-7,18H2,1-4H3
InChIKeyTZMPQQGAEGSKMO-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.35
Rot. Bonds7

About diethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate

diethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2310181) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is diethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate
PubChem CID2310181
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Namediethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1cnn(-c2sc(C(=O)OCC)c(C)c2C(=O)OCC)c1N
InChIInChI=1S/C17H21N3O6S/c1-5-24-15(21)10-8-19-20(13(10)18)14-11(16(22)25-6-2)9(4)12(27-14)17(23)26-7-3/h8H,5-7,18H2,1-4H3
InChIKeyTZMPQQGAEGSKMO-UHFFFAOYSA-N
XLogP2.35
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze diethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate 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

Diethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate
CID 122190839
diethyl 3-methyl-5-{[(4-methyl-1H-pyrazol-1-yl)carbonothioyl]amino}-2,4-thiophenedicarboxylate
CID 2206274
dimethyl 3-methyl-5-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}thiophene-2,4-dicarboxylate
CID 2211104
methyl 4-ethyl-5-methyl-2-{[(4-methyl-1H-pyrazol-1-yl)carbonothioyl]amino}thiophene-3-carboxylate
CID 2212575
diethyl 3-methyl-5-(2-((4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamido)thiophene-2,4-dicarboxylate
CID 135545049
Diethyl 5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 20166543
Diethyl 5-[[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 20168749
Diethyl 3-methyl-5-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-2,4-dicarboxylate
CID 20171256
Diethyl 3-methyl-5-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-2,4-dicarboxylate
CID 20171313
Diethyl 5-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 20172560
Diethyl 5-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 20172927
methyl 5-(diethylcarbamoyl)-4-methyl-2-{[(4-methyl-1H-pyrazol-1-yl)carbonothioyl]amino}thiophene-3-carboxylate
CID 2211372

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate (CID 2310181) is diethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1cnn(-c2sc(C(=O)OCC)c(C)c2C(=O)OCC)c1N.
What is the InChIKey of diethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is TZMPQQGAEGSKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-5-24-15(21)10-8-19-20(13(10)18)14-11(16(22)25-6-2)9(4)12(27-14)17(23)26-7-3/h8H,5-7,18H2,1-4H3.
What are the key properties of diethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 395.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2310181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).