1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione

C₂₁H₂₇N₃O₃S — CID 175634411

About 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione

1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione (PubChem CID 175634411) has the molecular formula C₂₁H₂₇N₃O₃S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione.

Molecular Properties

• Compound Name: 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione
• PubChem CID: 175634411
• Molecular Formula: C₂₁H₂₇N₃O₃S
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.18
• IUPAC Name: 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione
• SMILES: CC(=O)CC(=O)c1nn(C)cc1Cc1ccccc1SCCN1CCOCC1
• InChI: InChI=1S/C21H27N3O3S/c1-16(25)13-19(26)21-18(15-23(2)22-21)14-17-5-3-4-6-20(17)28-12-9-24-7-10-27-11-8-24/h3-6,15H,7-14H2,1-2H3
• InChIKey: TZNFSZNALWLPRO-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 64.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione?

The IUPAC name of 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione (CID 175634411) is 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione.

What is the SMILES notation for 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione?

The canonical SMILES for 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione is CC(=O)CC(=O)c1nn(C)cc1Cc1ccccc1SCCN1CCOCC1.

What is the InChIKey of 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione?

The InChIKey is TZNFSZNALWLPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-16(25)13-19(26)21-18(15-23(2)22-21)14-17-5-3-4-6-20(17)28-12-9-24-7-10-27-11-8-24/h3-6,15H,7-14H2,1-2H3.

What are the key properties of 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione?

1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione has a molecular weight of 401.53 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]butane-1,3-dione is sourced from PubChem (CID 175634411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175634411 — identifiers, structure, computed properties (public domain)

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