2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone

C21H23FN4O — CID 123270841

IUPAC2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone
SMILESCCc1cc(-c2ccc(F)cc2)nn1CC(=O)N1C=C2N=C(C)CCC2C1
InChIInChI=1S/C21H23FN4O/c1-3-18-10-19(15-6-8-17(22)9-7-15)24-26(18)13-21(27)25-11-16-5-4-14(2)23-20(16)12-25/h6-10,12,16H,3-5,11,13H2,1-2H3
InChIKeyBEROMHJLJJGBOC-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.81
Rot. Bonds4

About 2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone

2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone (PubChem CID 123270841) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone.

Molecular Properties

Compound Name2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone
PubChem CID123270841
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone
SMILESCCc1cc(-c2ccc(F)cc2)nn1CC(=O)N1C=C2N=C(C)CCC2C1
InChIInChI=1S/C21H23FN4O/c1-3-18-10-19(15-6-8-17(22)9-7-15)24-26(18)13-21(27)25-11-16-5-4-14(2)23-20(16)12-25/h6-10,12,16H,3-5,11,13H2,1-2H3
InChIKeyBEROMHJLJJGBOC-UHFFFAOYSA-N
XLogP3.81
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
The IUPAC name of 2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone (CID 123270841) is 2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone.
What is the SMILES notation for 2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
The canonical SMILES for 2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone is CCc1cc(-c2ccc(F)cc2)nn1CC(=O)N1C=C2N=C(C)CCC2C1.
What is the InChIKey of 2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
The InChIKey is BEROMHJLJJGBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-3-18-10-19(15-6-8-17(22)9-7-15)24-26(18)13-21(27)25-11-16-5-4-14(2)23-20(16)12-25/h6-10,12,16H,3-5,11,13H2,1-2H3.
What are the key properties of 2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone has a molecular weight of 366.44 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone is sourced from PubChem (CID 123270841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).