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

C25H25N3O2 — CID 156814637

IUPAC[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CCC(c2ccc(-c3ccccc3C3CC3)cc2CO)C1
InChIInChI=1S/C25H25N3O2/c29-16-20-13-18(23-4-2-1-3-22(23)17-5-6-17)7-8-21(20)19-9-12-28(15-19)25(30)24-14-26-10-11-27-24/h1-4,7-8,10-11,13-14,17,19,29H,5-6,9,12,15-16H2
InChIKeyILAPLIAZJZASGE-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.14
Rot. Bonds5

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

[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 156814637) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
PubChem CID156814637
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CCC(c2ccc(-c3ccccc3C3CC3)cc2CO)C1
InChIInChI=1S/C25H25N3O2/c29-16-20-13-18(23-4-2-1-3-22(23)17-5-6-17)7-8-21(20)19-9-12-28(15-19)25(30)24-14-26-10-11-27-24/h1-4,7-8,10-11,13-14,17,19,29H,5-6,9,12,15-16H2
InChIKeyILAPLIAZJZASGE-UHFFFAOYSA-N
XLogP4.14
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 166004229
[(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]-(1-methylimidazol-4-yl)methanone
CID 166004214
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 166004552
(6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone
CID 167549008
[3-[6-(2-cyclopropylphenyl)-4-(hydroxymethyl)-3-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 166004515
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone
CID 166004302
[3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 87053040
[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 110268757
pyrazin-2-yl-[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
CID 51137843
pyrazin-2-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 95841608
[3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone
CID 166004466

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone (CID 156814637) is [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1CCC(c2ccc(-c3ccccc3C3CC3)cc2CO)C1.
What is the InChIKey of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is ILAPLIAZJZASGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c29-16-20-13-18(23-4-2-1-3-22(23)17-5-6-17)7-8-21(20)19-9-12-28(15-19)25(30)24-14-26-10-11-27-24/h1-4,7-8,10-11,13-14,17,19,29H,5-6,9,12,15-16H2.
What are the key properties of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 399.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 156814637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).