(3S,4R)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

C22H32ClN5O — CID 155496981

About (3S,4R)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

(3S,4R)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (PubChem CID 155496981) has the molecular formula C22H32ClN5O and a molecular weight of 417.99 g/mol. Its IUPAC name is (3S,4R)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
• PubChem CID: 155496981
• Molecular Formula: C22H32ClN5O
• Molecular Weight: 417.99 g/mol
• Exact Mass: 417.23
• IUPAC Name: (3S,4R)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
• SMILES: Cc1cc(C[C@@H]2CN(CCCN3CCN(c4cccc(Cl)c4)CC3)C[C@H]2O)n[nH]1
• InChI: InChI=1S/C22H32ClN5O/c1-17-12-20(25-24-17)13-18-15-27(16-22(18)29)7-3-6-26-8-10-28(11-9-26)21-5-2-4-19(23)14-21/h2,4-5,12,14,18,22,29H,3,6-11,13,15-16H2,1H3,(H,24,25)/t18-,22-/m1/s1
• InChIKey: RLTNOOWPPUOJIC-XMSQKQJNSA-N
• XLogP: 2.42
• TPSA: 58.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.99
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (CID 155496981) is (3S,4R)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

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

The canonical SMILES for (3S,4R)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(CCCN3CCN(c4cccc(Cl)c4)CC3)C[C@H]2O)n[nH]1.

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

The InChIKey is RLTNOOWPPUOJIC-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H32ClN5O/c1-17-12-20(25-24-17)13-18-15-27(16-22(18)29)7-3-6-26-8-10-28(11-9-26)21-5-2-4-19(23)14-21/h2,4-5,12,14,18,22,29H,3,6-11,13,15-16H2,1H3,(H,24,25)/t18-,22-/m1/s1.

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

(3S,4R)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol has a molecular weight of 417.99 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 155496981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).