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

C21H17FN2O3S — CID 46358450

IUPAC(4-ethoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCOc1ccc(OC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1
InChIInChI=1S/C21H17FN2O3S/c1-3-26-16-8-10-17(11-9-16)27-21(25)19-12-18-13(2)23-24(20(18)28-19)15-6-4-14(22)5-7-15/h4-12H,3H2,1-2H3
InChIKeyFYYYMGDEHGLMSI-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.15
Rot. Bonds5

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

(4-ethoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 46358450) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is (4-ethoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID46358450
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name(4-ethoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCOc1ccc(OC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1
InChIInChI=1S/C21H17FN2O3S/c1-3-26-16-8-10-17(11-9-16)27-21(25)19-12-18-13(2)23-24(20(18)28-19)15-6-4-14(22)5-7-15/h4-12H,3H2,1-2H3
InChIKeyFYYYMGDEHGLMSI-UHFFFAOYSA-N
XLogP5.15
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (4-ethoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 46358450) is (4-ethoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (4-ethoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (4-ethoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is CCOc1ccc(OC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1.
What is the InChIKey of (4-ethoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is FYYYMGDEHGLMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-3-26-16-8-10-17(11-9-16)27-21(25)19-12-18-13(2)23-24(20(18)28-19)15-6-4-14(22)5-7-15/h4-12H,3H2,1-2H3.
What are the key properties of (4-ethoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(4-ethoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 46358450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).