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

C20H22ClN5O2 — CID 95831746

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

[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 95831746) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is [(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
• PubChem CID: 95831746
• Molecular Formula: C20H22ClN5O2
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.15
• IUPAC Name: [(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
• SMILES: Cn1cc(C(=O)N2CC[C@@H](c3cc(CCOc4cccc(Cl)c4)[nH]n3)C2)cn1
• InChI: InChI=1S/C20H22ClN5O2/c1-25-12-15(11-22-25)20(27)26-7-5-14(13-26)19-10-17(23-24-19)6-8-28-18-4-2-3-16(21)9-18/h2-4,9-12,14H,5-8,13H2,1H3,(H,23,24)/t14-/m1/s1
• InChIKey: UWWGEWNNXDKZON-CQSZACIVSA-N
• XLogP: 3.05
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone (CID 95831746) is [(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone.

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

The canonical SMILES for [(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CC[C@@H](c3cc(CCOc4cccc(Cl)c4)[nH]n3)C2)cn1.

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

The InChIKey is UWWGEWNNXDKZON-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-25-12-15(11-22-25)20(27)26-7-5-14(13-26)19-10-17(23-24-19)6-8-28-18-4-2-3-16(21)9-18/h2-4,9-12,14H,5-8,13H2,1H3,(H,23,24)/t14-/m1/s1.

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

[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 399.88 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 95831746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).