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

C18H22ClN3O2 — CID 134703886

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

3-(4-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 134703886) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 134703886
• Molecular Formula: C18H22ClN3O2
• Molecular Weight: 347.85 g/mol
• Exact Mass: 347.14
• IUPAC Name: 3-(4-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one
• SMILES: Cc1cc(C[C@@H]2CN(C(=O)CCc3ccc(Cl)cc3)C[C@@H]2O)n[nH]1
• InChI: InChI=1S/C18H22ClN3O2/c1-12-8-16(21-20-12)9-14-10-22(11-17(14)23)18(24)7-4-13-2-5-15(19)6-3-13/h2-3,5-6,8,14,17,23H,4,7,9-11H2,1H3,(H,20,21)/t14-,17+/m1/s1
• InChIKey: VVLYUXBNZKXVSS-PBHICJAKSA-N
• XLogP: 2.37
• 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	347.85
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one (CID 134703886) is 3-(4-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one.

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

The canonical SMILES for 3-(4-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one is Cc1cc(C[C@@H]2CN(C(=O)CCc3ccc(Cl)cc3)C[C@@H]2O)n[nH]1.

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

The InChIKey is VVLYUXBNZKXVSS-PBHICJAKSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-12-8-16(21-20-12)9-14-10-22(11-17(14)23)18(24)7-4-13-2-5-15(19)6-3-13/h2-3,5-6,8,14,17,23H,4,7,9-11H2,1H3,(H,20,21)/t14-,17+/m1/s1.

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

3-(4-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 347.85 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 134703886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).