2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid

C15H15N3O6 — CID 119231121

About 2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid

2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid (PubChem CID 119231121) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is 2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid
• PubChem CID: 119231121
• Molecular Formula: C15H15N3O6
• Molecular Weight: 333.30 g/mol
• Exact Mass: 333.10
• IUPAC Name: 2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid
• SMILES: COc1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCCO2
• InChI: InChI=1S/C15H15N3O6/c1-22-10-6-9(7-11-14(10)24-5-4-23-11)15(21)16-12-2-3-18(17-12)8-13(19)20/h2-3,6-7H,4-5,8H2,1H3,(H,19,20)(H,16,17,21)
• InChIKey: JELYPXXCPDCWED-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 111.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.30
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid (CID 119231121) is 2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid is COc1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCCO2.

What is the InChIKey of 2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid?

The InChIKey is JELYPXXCPDCWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6/c1-22-10-6-9(7-11-14(10)24-5-4-23-11)15(21)16-12-2-3-18(17-12)8-13(19)20/h2-3,6-7H,4-5,8H2,1H3,(H,19,20)(H,16,17,21).

What are the key properties of 2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid?

2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid has a molecular weight of 333.30 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119231121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).