2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone

C26H25FN4O — CID 123611290

IUPAC2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone
SMILESCC1=NC2=CN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2CC1
InChIInChI=1S/C26H25FN4O/c1-17-12-20(10-11-22(17)27)23-13-25(19-6-4-3-5-7-19)31(29-23)16-26(32)30-14-21-9-8-18(2)28-24(21)15-30/h3-7,10-13,15,21H,8-9,14,16H2,1-2H3
InChIKeyWZHALAJDONTUAB-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.22
Rot. Bonds4

About 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone

2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone (PubChem CID 123611290) has the molecular formula C26H25FN4O and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone.

Molecular Properties

Compound Name2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone
PubChem CID123611290
Molecular FormulaC26H25FN4O
Molecular Weight428.51 g/mol
Exact Mass428.20
IUPAC Name2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone
SMILESCC1=NC2=CN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2CC1
InChIInChI=1S/C26H25FN4O/c1-17-12-20(10-11-22(17)27)23-13-25(19-6-4-3-5-7-19)31(29-23)16-26(32)30-14-21-9-8-18(2)28-24(21)15-30/h3-7,10-13,15,21H,8-9,14,16H2,1-2H3
InChIKeyWZHALAJDONTUAB-UHFFFAOYSA-N
XLogP5.22
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
The IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone (CID 123611290) is 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone.
What is the SMILES notation for 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
The canonical SMILES for 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone is CC1=NC2=CN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2CC1.
What is the InChIKey of 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
The InChIKey is WZHALAJDONTUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O/c1-17-12-20(10-11-22(17)27)23-13-25(19-6-4-3-5-7-19)31(29-23)16-26(32)30-14-21-9-8-18(2)28-24(21)15-30/h3-7,10-13,15,21H,8-9,14,16H2,1-2H3.
What are the key properties of 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone has a molecular weight of 428.51 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-3,4,4a,5-tetrahydropyrrolo[3,4-b]pyridin-6-yl)ethanone is sourced from PubChem (CID 123611290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).