ethyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

C20H19FN4O2 — CID 67971512

IUPACethyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)N1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1
InChIInChI=1S/C20H19FN4O2/c1-3-27-20(26)25-11-16-15(8-9-22-18(16)12-25)17-10-24(2)23-19(17)13-4-6-14(21)7-5-13/h4-10H,3,11-12H2,1-2H3
InChIKeyLDBUJKBDTUOCRT-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.76
Rot. Bonds3

About ethyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

ethyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 67971512) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID67971512
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Nameethyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)N1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1
InChIInChI=1S/C20H19FN4O2/c1-3-27-20(26)25-11-16-15(8-9-22-18(16)12-25)17-10-24(2)23-19(17)13-4-6-14(21)7-5-13/h4-10H,3,11-12H2,1-2H3
InChIKeyLDBUJKBDTUOCRT-UHFFFAOYSA-N
XLogP3.76
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 67971512) is ethyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is CCOC(=O)N1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1.
What is the InChIKey of ethyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is LDBUJKBDTUOCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-3-27-20(26)25-11-16-15(8-9-22-18(16)12-25)17-10-24(2)23-19(17)13-4-6-14(21)7-5-13/h4-10H,3,11-12H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
ethyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 67971512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).