1-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

C22H26ClN5O2 — CID 110261379

About 1-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

1-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 110261379) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 1-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• PubChem CID: 110261379
• Molecular Formula: C22H26ClN5O2
• Molecular Weight: 427.94 g/mol
• Exact Mass: 427.18
• IUPAC Name: 1-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• SMILES: Cc1ccn(CCC(=O)N2CCC(c3cc(CCOc4ccc(Cl)cc4)[nH]n3)C2)n1
• InChI: InChI=1S/C22H26ClN5O2/c1-16-6-11-28(26-16)12-8-22(29)27-10-7-17(15-27)21-14-19(24-25-21)9-13-30-20-4-2-18(23)3-5-20/h2-6,11,14,17H,7-10,12-13,15H2,1H3,(H,24,25)
• InChIKey: GAQQKOSXRNMKQG-UHFFFAOYSA-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-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?

The IUPAC name of 1-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (CID 110261379) is 1-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?

The canonical SMILES for 1-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is Cc1ccn(CCC(=O)N2CCC(c3cc(CCOc4ccc(Cl)cc4)[nH]n3)C2)n1.

What is the InChIKey of 1-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?

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

What are the key properties of 1-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?

1-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-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-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 110261379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).