2-ethoxyethyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C17H17FN2O3S — CID 24518104

IUPAC2-ethoxyethyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCOCCOC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C17H17FN2O3S/c1-3-22-8-9-23-17(21)15-10-14-11(2)19-20(16(14)24-15)13-6-4-12(18)5-7-13/h4-7,10H,3,8-9H2,1-2H3
InChIKeyZGDSMYDEPJISTP-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.73
Rot. Bonds6

About 2-ethoxyethyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

2-ethoxyethyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 24518104) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-ethoxyethyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID24518104
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name2-ethoxyethyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCOCCOC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C17H17FN2O3S/c1-3-22-8-9-23-17(21)15-10-14-11(2)19-20(16(14)24-15)13-6-4-12(18)5-7-13/h4-7,10H,3,8-9H2,1-2H3
InChIKeyZGDSMYDEPJISTP-UHFFFAOYSA-N
XLogP3.73
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of 2-ethoxyethyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 24518104) is 2-ethoxyethyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for 2-ethoxyethyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is CCOCCOC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1.
What is the InChIKey of 2-ethoxyethyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is ZGDSMYDEPJISTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-3-22-8-9-23-17(21)15-10-14-11(2)19-20(16(14)24-15)13-6-4-12(18)5-7-13/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 2-ethoxyethyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
2-ethoxyethyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 24518104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).