[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone

C25H27N3O2 — CID 166004229

IUPAC[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESCC(C)c1ccccc1-c1ccc(C2CCN(C(=O)c3cnccn3)C2)c(CO)c1
InChIInChI=1S/C25H27N3O2/c1-17(2)21-5-3-4-6-23(21)18-7-8-22(20(13-18)16-29)19-9-12-28(15-19)25(30)24-14-26-10-11-27-24/h3-8,10-11,13-14,17,19,29H,9,12,15-16H2,1-2H3
InChIKeyYDHOVPZAIWNWOV-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.39
Rot. Bonds5

About [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone

[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 166004229) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
PubChem CID166004229
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESCC(C)c1ccccc1-c1ccc(C2CCN(C(=O)c3cnccn3)C2)c(CO)c1
InChIInChI=1S/C25H27N3O2/c1-17(2)21-5-3-4-6-23(21)18-7-8-22(20(13-18)16-29)19-9-12-28(15-19)25(30)24-14-26-10-11-27-24/h3-8,10-11,13-14,17,19,29H,9,12,15-16H2,1-2H3
InChIKeyYDHOVPZAIWNWOV-UHFFFAOYSA-N
XLogP4.39
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone;ethane;[(3R)-3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone;[(3R)-3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;[(3R)-3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone;[(3R)-3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 167649744
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 156814637
(6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone
CID 167549008
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 166004214
5-(2-propan-2-ylphenoxy)-2-[1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]benzamide
CID 156815667
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 166004552
CID 167589546
CID 167589546
[(3R)-3-[5-(2-hydroxyethyl)-1-methylpyrazol-3-yl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 95824177
[4-[[(1R)-1-(2-hydroxyphenyl)propyl]amino]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 99702778
pyrazin-2-yl-[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
CID 51137843
[3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 87053040
[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95221804

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone (CID 166004229) is [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone is CC(C)c1ccccc1-c1ccc(C2CCN(C(=O)c3cnccn3)C2)c(CO)c1.
What is the InChIKey of [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is YDHOVPZAIWNWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-17(2)21-5-3-4-6-23(21)18-7-8-22(20(13-18)16-29)19-9-12-28(15-19)25(30)24-14-26-10-11-27-24/h3-8,10-11,13-14,17,19,29H,9,12,15-16H2,1-2H3.
What are the key properties of [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 401.51 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 166004229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).