ethyl 1-[6-(3-formylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C17H12F3N3O3S — CID 118628608

IUPACethyl 1-[6-(3-formylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3sccc3C=O)n2)c1C(F)(F)F
InChIInChI=1S/C17H12F3N3O3S/c1-2-26-16(25)11-8-21-23(15(11)17(18,19)20)13-5-3-4-12(22-13)14-10(9-24)6-7-27-14/h3-9H,2H2,1H3
InChIKeyOUWHIUJOIKIBKU-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.00
Rot. Bonds5

About ethyl 1-[6-(3-formylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[6-(3-formylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 118628608) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is ethyl 1-[6-(3-formylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(3-formylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID118628608
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Nameethyl 1-[6-(3-formylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3sccc3C=O)n2)c1C(F)(F)F
InChIInChI=1S/C17H12F3N3O3S/c1-2-26-16(25)11-8-21-23(15(11)17(18,19)20)13-5-3-4-12(22-13)14-10(9-24)6-7-27-14/h3-9H,2H2,1H3
InChIKeyOUWHIUJOIKIBKU-UHFFFAOYSA-N
XLogP4.00
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[6-(3-formylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate 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 ethyl 1-[6-(3-formylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-(3-formylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 118628608) is ethyl 1-[6-(3-formylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(3-formylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(3-formylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3sccc3C=O)n2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[6-(3-formylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is OUWHIUJOIKIBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c1-2-26-16(25)11-8-21-23(15(11)17(18,19)20)13-5-3-4-12(22-13)14-10(9-24)6-7-27-14/h3-9H,2H2,1H3.
What are the key properties of ethyl 1-[6-(3-formylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[6-(3-formylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 395.36 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(3-formylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 118628608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).