[3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

C20H22ClN5O2 — CID 110261375

About [3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

[3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (PubChem CID 110261375) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is [3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

• Compound Name: [3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
• PubChem CID: 110261375
• Molecular Formula: C20H22ClN5O2
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.15
• IUPAC Name: [3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
• SMILES: Cc1[nH]ncc1C(=O)N1CCC(c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1
• InChI: InChI=1S/C20H22ClN5O2/c1-13-18(11-22-23-13)20(27)26-7-5-14(12-26)19-10-16(24-25-19)6-8-28-17-4-2-3-15(21)9-17/h2-4,9-11,14H,5-8,12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: FVHGOUDPSWTTHN-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?

The IUPAC name of [3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (CID 110261375) is [3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.

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

The canonical SMILES for [3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is Cc1[nH]ncc1C(=O)N1CCC(c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1.

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

The InChIKey is FVHGOUDPSWTTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-13-18(11-22-23-13)20(27)26-7-5-14(12-26)19-10-16(24-25-19)6-8-28-17-4-2-3-15(21)9-17/h2-4,9-11,14H,5-8,12H2,1H3,(H,22,23)(H,24,25).

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

[3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone has a molecular weight of 399.88 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 110261375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).