ethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate

C16H13ClF3N3O2 — CID 91305632

IUPACethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1C(C(F)(F)F)=Nc2[nH]ncc2C1c1cccc(Cl)c1
InChIInChI=1S/C16H13ClF3N3O2/c1-2-25-15(24)12-11(8-4-3-5-9(17)6-8)10-7-21-23-14(10)22-13(12)16(18,19)20/h3-7,11-12H,2H2,1H3,(H,21,23)
InChIKeyMUYQGGBBAYRAMH-UHFFFAOYSA-N
MW371.75 g/mol
LogP4.02
Rot. Bonds3

About ethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate

ethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 91305632) has the molecular formula C16H13ClF3N3O2 and a molecular weight of 371.75 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID91305632
Molecular FormulaC16H13ClF3N3O2
Molecular Weight371.75 g/mol
Exact Mass371.06
IUPAC Nameethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1C(C(F)(F)F)=Nc2[nH]ncc2C1c1cccc(Cl)c1
InChIInChI=1S/C16H13ClF3N3O2/c1-2-25-15(24)12-11(8-4-3-5-9(17)6-8)10-7-21-23-14(10)22-13(12)16(18,19)20/h3-7,11-12H,2H2,1H3,(H,21,23)
InChIKeyMUYQGGBBAYRAMH-UHFFFAOYSA-N
XLogP4.02
TPSA67.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate (CID 91305632) is ethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate is CCOC(=O)C1C(C(F)(F)F)=Nc2[nH]ncc2C1c1cccc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is MUYQGGBBAYRAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2/c1-2-25-15(24)12-11(8-4-3-5-9(17)6-8)10-7-21-23-14(10)22-13(12)16(18,19)20/h3-7,11-12H,2H2,1H3,(H,21,23).
What are the key properties of ethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
ethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 371.75 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 91305632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).