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

C20H21ClN4O2S — CID 95831640

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

[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 95831640) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is [(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
• PubChem CID: 95831640
• Molecular Formula: C20H21ClN4O2S
• Molecular Weight: 416.93 g/mol
• Exact Mass: 416.11
• IUPAC Name: [(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
• SMILES: Cc1ncsc1C(=O)N1CC[C@@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1
• InChI: InChI=1S/C20H21ClN4O2S/c1-13-19(28-12-22-13)20(26)25-7-5-14(11-25)18-10-16(23-24-18)6-8-27-17-4-2-3-15(21)9-17/h2-4,9-10,12,14H,5-8,11H2,1H3,(H,23,24)/t14-/m1/s1
• InChIKey: HRXGFNQMASWYEV-CQSZACIVSA-N
• XLogP: 4.08
• TPSA: 71.11 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	416.93
LogP ≤ 5	4.08
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]-(4-methyl-1,3-thiazol-5-yl)methanone?

The IUPAC name of [(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 95831640) is [(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

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

The canonical SMILES for [(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is Cc1ncsc1C(=O)N1CC[C@@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1.

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

The InChIKey is HRXGFNQMASWYEV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-13-19(28-12-22-13)20(26)25-7-5-14(11-25)18-10-16(23-24-18)6-8-27-17-4-2-3-15(21)9-17/h2-4,9-10,12,14H,5-8,11H2,1H3,(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]-(4-methyl-1,3-thiazol-5-yl)methanone?

[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 416.93 g/mol, XLogP of 4.08, 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]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 95831640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).