ethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate

C19H19ClF3N3O2 — CID 135542924

IUPACethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2cccc(C(F)(F)F)c2Cl)c2cn[nH]c2N1
InChIInChI=1S/C19H19ClF3N3O2/c1-3-6-13-15(18(27)28-4-2)14(11-9-24-26-17(11)25-13)10-7-5-8-12(16(10)20)19(21,22)23/h5,7-9,14H,3-4,6H2,1-2H3,(H2,24,25,26)
InChIKeyVCXIIWLAPLBGLF-UHFFFAOYSA-N
MW413.83 g/mol
LogP5.26
Rot. Bonds5

About ethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate

ethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 135542924) has the molecular formula C19H19ClF3N3O2 and a molecular weight of 413.83 g/mol. Its IUPAC name is ethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID135542924
Molecular FormulaC19H19ClF3N3O2
Molecular Weight413.83 g/mol
Exact Mass413.11
IUPAC Nameethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2cccc(C(F)(F)F)c2Cl)c2cn[nH]c2N1
InChIInChI=1S/C19H19ClF3N3O2/c1-3-6-13-15(18(27)28-4-2)14(11-9-24-26-17(11)25-13)10-7-5-8-12(16(10)20)19(21,22)23/h5,7-9,14H,3-4,6H2,1-2H3,(H2,24,25,26)
InChIKeyVCXIIWLAPLBGLF-UHFFFAOYSA-N
XLogP5.26
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.83
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate (CID 135542924) is ethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate is CCCC1=C(C(=O)OCC)C(c2cccc(C(F)(F)F)c2Cl)c2cn[nH]c2N1.
What is the InChIKey of ethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is VCXIIWLAPLBGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O2/c1-3-6-13-15(18(27)28-4-2)14(11-9-24-26-17(11)25-13)10-7-5-8-12(16(10)20)19(21,22)23/h5,7-9,14H,3-4,6H2,1-2H3,(H2,24,25,26).
What are the key properties of ethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
ethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 413.83 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 135542924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).