1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone

C17H21N3O3 — CID 135087970

About 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone

1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone (PubChem CID 135087970) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone
• PubChem CID: 135087970
• Molecular Formula: C17H21N3O3
• Molecular Weight: 315.37 g/mol
• Exact Mass: 315.16
• IUPAC Name: 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone
• SMILES: Cc1cc(C[C@@H]2CN(C(=O)Cc3ccccc3O)C[C@H]2O)n[nH]1
• InChI: InChI=1S/C17H21N3O3/c1-11-6-14(19-18-11)7-13-9-20(10-16(13)22)17(23)8-12-4-2-3-5-15(12)21/h2-6,13,16,21-22H,7-10H2,1H3,(H,18,19)/t13-,16-/m1/s1
• InChIKey: DDKDHNZTJUGDLG-CZUORRHYSA-N
• XLogP: 1.03
• TPSA: 89.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.37
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone?

The IUPAC name of 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone (CID 135087970) is 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone.

What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone?

The canonical SMILES for 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone is Cc1cc(C[C@@H]2CN(C(=O)Cc3ccccc3O)C[C@H]2O)n[nH]1.

What is the InChIKey of 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone?

The InChIKey is DDKDHNZTJUGDLG-CZUORRHYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-6-14(19-18-11)7-13-9-20(10-16(13)22)17(23)8-12-4-2-3-5-15(12)21/h2-6,13,16,21-22H,7-10H2,1H3,(H,18,19)/t13-,16-/m1/s1.

What are the key properties of 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone?

1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone has a molecular weight of 315.37 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone is sourced from PubChem (CID 135087970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).