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

C17H16F3N3O2 — CID 90827987

IUPACethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2[nH]ncc2C1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O2/c1-3-25-16(24)13-9(2)22-15-11(8-21-23-15)14(13)10-6-4-5-7-12(10)17(18,19)20/h4-8,13-14H,3H2,1-2H3,(H,21,23)
InChIKeyNADKIEOVRQGDAV-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.85
Rot. Bonds3

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

ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 90827987) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID90827987
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Nameethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2[nH]ncc2C1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O2/c1-3-25-16(24)13-9(2)22-15-11(8-21-23-15)14(13)10-6-4-5-7-12(10)17(18,19)20/h4-8,13-14H,3H2,1-2H3,(H,21,23)
InChIKeyNADKIEOVRQGDAV-UHFFFAOYSA-N
XLogP3.85
TPSA67.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate (CID 90827987) is ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate is CCOC(=O)C1C(C)=Nc2[nH]ncc2C1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is NADKIEOVRQGDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-3-25-16(24)13-9(2)22-15-11(8-21-23-15)14(13)10-6-4-5-7-12(10)17(18,19)20/h4-8,13-14H,3H2,1-2H3,(H,21,23).
What are the key properties of ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 351.33 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 90827987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).