ethyl 4-(2-fluorophenyl)-6-(trifluoromethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate

C16H13F4N3O2 — CID 135583904

IUPACethyl 4-(2-fluorophenyl)-6-(trifluoromethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)Nc2[nH]ncc2C1c1ccccc1F
InChIInChI=1S/C16H13F4N3O2/c1-2-25-15(24)12-11(8-5-3-4-6-10(8)17)9-7-21-23-14(9)22-13(12)16(18,19)20/h3-7,11H,2H2,1H3,(H2,21,22,23)
InChIKeyCPBUDPYVVWDVAO-UHFFFAOYSA-N
MW355.29 g/mol
LogP3.49
Rot. Bonds3

About ethyl 4-(2-fluorophenyl)-6-(trifluoromethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate

ethyl 4-(2-fluorophenyl)-6-(trifluoromethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 135583904) has the molecular formula C16H13F4N3O2 and a molecular weight of 355.29 g/mol. Its IUPAC name is ethyl 4-(2-fluorophenyl)-6-(trifluoromethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-fluorophenyl)-6-(trifluoromethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID135583904
Molecular FormulaC16H13F4N3O2
Molecular Weight355.29 g/mol
Exact Mass355.09
IUPAC Nameethyl 4-(2-fluorophenyl)-6-(trifluoromethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)Nc2[nH]ncc2C1c1ccccc1F
InChIInChI=1S/C16H13F4N3O2/c1-2-25-15(24)12-11(8-5-3-4-6-10(8)17)9-7-21-23-14(9)22-13(12)16(18,19)20/h3-7,11H,2H2,1H3,(H2,21,22,23)
InChIKeyCPBUDPYVVWDVAO-UHFFFAOYSA-N
XLogP3.49
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluorophenyl)-6-(trifluoromethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(2-fluorophenyl)-6-(trifluoromethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate (CID 135583904) is ethyl 4-(2-fluorophenyl)-6-(trifluoromethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-fluorophenyl)-6-(trifluoromethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-fluorophenyl)-6-(trifluoromethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate is CCOC(=O)C1=C(C(F)(F)F)Nc2[nH]ncc2C1c1ccccc1F.
What is the InChIKey of ethyl 4-(2-fluorophenyl)-6-(trifluoromethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is CPBUDPYVVWDVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O2/c1-2-25-15(24)12-11(8-5-3-4-6-10(8)17)9-7-21-23-14(9)22-13(12)16(18,19)20/h3-7,11H,2H2,1H3,(H2,21,22,23).
What are the key properties of ethyl 4-(2-fluorophenyl)-6-(trifluoromethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
ethyl 4-(2-fluorophenyl)-6-(trifluoromethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 355.29 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluorophenyl)-6-(trifluoromethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 135583904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).