ethyl 5-[2-(4-methylsulfanylphenyl)acetyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C21H24F3N3O3S — CID 26139904

IUPACethyl 5-[2-(4-methylsulfanylphenyl)acetyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)Cc1ccc(SC)cc1)CC2
InChIInChI=1S/C21H24F3N3O3S/c1-3-30-20(29)19-16-13-26(18(28)12-14-4-6-15(31-2)7-5-14)10-8-17(16)27(25-19)11-9-21(22,23)24/h4-7H,3,8-13H2,1-2H3
InChIKeyDDKFQADXPSQYPZ-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.86
Rot. Bonds7

About ethyl 5-[2-(4-methylsulfanylphenyl)acetyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 5-[2-(4-methylsulfanylphenyl)acetyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26139904) has the molecular formula C21H24F3N3O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is ethyl 5-[2-(4-methylsulfanylphenyl)acetyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4-methylsulfanylphenyl)acetyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID26139904
Molecular FormulaC21H24F3N3O3S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC Nameethyl 5-[2-(4-methylsulfanylphenyl)acetyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)Cc1ccc(SC)cc1)CC2
InChIInChI=1S/C21H24F3N3O3S/c1-3-30-20(29)19-16-13-26(18(28)12-14-4-6-15(31-2)7-5-14)10-8-17(16)27(25-19)11-9-21(22,23)24/h4-7H,3,8-13H2,1-2H3
InChIKeyDDKFQADXPSQYPZ-UHFFFAOYSA-N
XLogP3.86
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[2-(4-methylsulfanylphenyl)acetyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-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 5-[2-(4-methylsulfanylphenyl)acetyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(4-methylsulfanylphenyl)acetyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26139904) is ethyl 5-[2-(4-methylsulfanylphenyl)acetyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4-methylsulfanylphenyl)acetyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(4-methylsulfanylphenyl)acetyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)Cc1ccc(SC)cc1)CC2.
What is the InChIKey of ethyl 5-[2-(4-methylsulfanylphenyl)acetyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is DDKFQADXPSQYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3S/c1-3-30-20(29)19-16-13-26(18(28)12-14-4-6-15(31-2)7-5-14)10-8-17(16)27(25-19)11-9-21(22,23)24/h4-7H,3,8-13H2,1-2H3.
What are the key properties of ethyl 5-[2-(4-methylsulfanylphenyl)acetyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 5-[2-(4-methylsulfanylphenyl)acetyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 455.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4-methylsulfanylphenyl)acetyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26139904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).