1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one

C19H25N3O2 — CID 134710379

About 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one

1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 134710379) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
• PubChem CID: 134710379
• Molecular Formula: C19H25N3O2
• Molecular Weight: 327.43 g/mol
• Exact Mass: 327.19
• IUPAC Name: 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
• SMILES: Cc1ccc(CCC(=O)N2C[C@@H](Cc3cc(C)[nH]n3)[C@@H](O)C2)cc1
• InChI: InChI=1S/C19H25N3O2/c1-13-3-5-15(6-4-13)7-8-19(24)22-11-16(18(23)12-22)10-17-9-14(2)20-21-17/h3-6,9,16,18,23H,7-8,10-12H2,1-2H3,(H,20,21)/t16-,18+/m1/s1
• InChIKey: DACIGQGLJMQHBX-AEFFLSMTSA-N
• XLogP: 2.02
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.43
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one?

The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one (CID 134710379) is 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one.

What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one?

The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one is Cc1ccc(CCC(=O)N2C[C@@H](Cc3cc(C)[nH]n3)[C@@H](O)C2)cc1.

What is the InChIKey of 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one?

The InChIKey is DACIGQGLJMQHBX-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-13-3-5-15(6-4-13)7-8-19(24)22-11-16(18(23)12-22)10-17-9-14(2)20-21-17/h3-6,9,16,18,23H,7-8,10-12H2,1-2H3,(H,20,21)/t16-,18+/m1/s1.

What are the key properties of 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one?

1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 327.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 134710379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).