1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone

C18H23N3O3 — CID 124820529

IUPAC1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@H](O)[C@H]2Cc2cnn(C)c2)cc1
InChIInChI=1S/C18H23N3O3/c1-20-12-14(11-19-20)9-16-17(22)7-8-21(16)18(23)10-13-3-5-15(24-2)6-4-13/h3-6,11-12,16-17,22H,7-10H2,1-2H3/t16-,17-/m1/s1
InChIKeyUHWKSZKCWYZPCY-IAGOWNOFSA-N
MW329.40 g/mol
LogP1.18
Rot. Bonds5

About 1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 124820529) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID124820529
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@H](O)[C@H]2Cc2cnn(C)c2)cc1
InChIInChI=1S/C18H23N3O3/c1-20-12-14(11-19-20)9-16-17(22)7-8-21(16)18(23)10-13-3-5-15(24-2)6-4-13/h3-6,11-12,16-17,22H,7-10H2,1-2H3/t16-,17-/m1/s1
InChIKeyUHWKSZKCWYZPCY-IAGOWNOFSA-N
XLogP1.18
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 124820529) is 1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CC[C@@H](O)[C@H]2Cc2cnn(C)c2)cc1.
What is the InChIKey of 1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is UHWKSZKCWYZPCY-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-20-12-14(11-19-20)9-16-17(22)7-8-21(16)18(23)10-13-3-5-15(24-2)6-4-13/h3-6,11-12,16-17,22H,7-10H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 329.40 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 124820529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).