3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid

C23H27N3O6 — CID 138734924

About 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid

3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid (PubChem CID 138734924) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid
• PubChem CID: 138734924
• Molecular Formula: C23H27N3O6
• Molecular Weight: 441.48 g/mol
• Exact Mass: 441.19
• IUPAC Name: 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid
• SMILES: COc1cc(C#Cc2nn(C3CCN(C(=O)OC(C)(C)C)C3)cc2C(=O)O)cc(OC)c1
• InChI: InChI=1S/C23H27N3O6/c1-23(2,3)32-22(29)25-9-8-16(13-25)26-14-19(21(27)28)20(24-26)7-6-15-10-17(30-4)12-18(11-15)31-5/h10-12,14,16H,8-9,13H2,1-5H3,(H,27,28)
• InChIKey: DHMFVDSGVVANSQ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 103.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid?

The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid (CID 138734924) is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid?

The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid is COc1cc(C#Cc2nn(C3CCN(C(=O)OC(C)(C)C)C3)cc2C(=O)O)cc(OC)c1.

What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid?

The InChIKey is DHMFVDSGVVANSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-23(2,3)32-22(29)25-9-8-16(13-25)26-14-19(21(27)28)20(24-26)7-6-15-10-17(30-4)12-18(11-15)31-5/h10-12,14,16H,8-9,13H2,1-5H3,(H,27,28).

What are the key properties of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid?

3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid has a molecular weight of 441.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 138734924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).