(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

C16H19ClFN3O — CID 134707753

About (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (PubChem CID 134707753) has the molecular formula C16H19ClFN3O and a molecular weight of 323.80 g/mol. Its IUPAC name is (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
• PubChem CID: 134707753
• Molecular Formula: C16H19ClFN3O
• Molecular Weight: 323.80 g/mol
• Exact Mass: 323.12
• IUPAC Name: (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
• SMILES: Cc1cc(C[C@@H]2CN(Cc3ccc(Cl)cc3F)C[C@H]2O)n[nH]1
• InChI: InChI=1S/C16H19ClFN3O/c1-10-4-14(20-19-10)5-12-8-21(9-16(12)22)7-11-2-3-13(17)6-15(11)18/h2-4,6,12,16,22H,5,7-9H2,1H3,(H,19,20)/t12-,16-/m1/s1
• InChIKey: TYYKVNMADWSHGX-MLGOLLRUSA-N
• XLogP: 2.55
• TPSA: 52.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.80
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (CID 134707753) is (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

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

The canonical SMILES for (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(Cc3ccc(Cl)cc3F)C[C@H]2O)n[nH]1.

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

The InChIKey is TYYKVNMADWSHGX-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H19ClFN3O/c1-10-4-14(20-19-10)5-12-8-21(9-16(12)22)7-11-2-3-13(17)6-15(11)18/h2-4,6,12,16,22H,5,7-9H2,1H3,(H,19,20)/t12-,16-/m1/s1.

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

(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol has a molecular weight of 323.80 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134707753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).