1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one

C22H26ClN5O2 — CID 95831644

About 1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one

1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one (PubChem CID 95831644) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• PubChem CID: 95831644
• Molecular Formula: C22H26ClN5O2
• Molecular Weight: 427.94 g/mol
• Exact Mass: 427.18
• IUPAC Name: 1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• SMILES: Cc1nccn1CCC(=O)N1CC[C@@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1
• InChI: InChI=1S/C22H26ClN5O2/c1-16-24-9-12-27(16)11-7-22(29)28-10-6-17(15-28)20-14-18(25-26-20)8-13-30-21-5-3-2-4-19(21)23/h2-5,9,12,14,17H,6-8,10-11,13,15H2,1H3,(H,25,26)/t17-/m1/s1
• InChIKey: OOPLJKGIFLZECB-QGZVFWFLSA-N
• XLogP: 3.60
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.94
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?

The IUPAC name of 1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one (CID 95831644) is 1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?

The canonical SMILES for 1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one is Cc1nccn1CCC(=O)N1CC[C@@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1.

What is the InChIKey of 1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?

The InChIKey is OOPLJKGIFLZECB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-16-24-9-12-27(16)11-7-22(29)28-10-6-17(15-28)20-14-18(25-26-20)8-13-30-21-5-3-2-4-19(21)23/h2-5,9,12,14,17H,6-8,10-11,13,15H2,1H3,(H,25,26)/t17-/m1/s1.

What are the key properties of 1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?

1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one has a molecular weight of 427.94 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 95831644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).