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

C20H22F3N3O3S — CID 26230253

IUPACethyl 5-(2-phenylsulfanylacetyl)-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)CSc1ccccc1)CC2
InChIInChI=1S/C20H22F3N3O3S/c1-2-29-19(28)18-15-12-25(17(27)13-30-14-6-4-3-5-7-14)10-8-16(15)26(24-18)11-9-20(21,22)23/h3-7H,2,8-13H2,1H3
InChIKeyZRKILORCBCKVLF-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.69
Rot. Bonds7

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

ethyl 5-(2-phenylsulfanylacetyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26230253) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is ethyl 5-(2-phenylsulfanylacetyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-phenylsulfanylacetyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID26230253
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Nameethyl 5-(2-phenylsulfanylacetyl)-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)CSc1ccccc1)CC2
InChIInChI=1S/C20H22F3N3O3S/c1-2-29-19(28)18-15-12-25(17(27)13-30-14-6-4-3-5-7-14)10-8-16(15)26(24-18)11-9-20(21,22)23/h3-7H,2,8-13H2,1H3
InChIKeyZRKILORCBCKVLF-UHFFFAOYSA-N
XLogP3.69
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(2-phenylsulfanylacetyl)-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-phenylsulfanylacetyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(2-phenylsulfanylacetyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26230253) is ethyl 5-(2-phenylsulfanylacetyl)-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-phenylsulfanylacetyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(2-phenylsulfanylacetyl)-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)CSc1ccccc1)CC2.
What is the InChIKey of ethyl 5-(2-phenylsulfanylacetyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is ZRKILORCBCKVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c1-2-29-19(28)18-15-12-25(17(27)13-30-14-6-4-3-5-7-14)10-8-16(15)26(24-18)11-9-20(21,22)23/h3-7H,2,8-13H2,1H3.
What are the key properties of ethyl 5-(2-phenylsulfanylacetyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 5-(2-phenylsulfanylacetyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 441.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-phenylsulfanylacetyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26230253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).