2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(1H-pyrazol-5-yl)propanoic acid

C15H16ClN3O3 — CID 167792458

About 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(1H-pyrazol-5-yl)propanoic acid

2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(1H-pyrazol-5-yl)propanoic acid (PubChem CID 167792458) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(1H-pyrazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(1H-pyrazol-5-yl)propanoic acid
• PubChem CID: 167792458
• Molecular Formula: C15H16ClN3O3
• Molecular Weight: 321.76 g/mol
• Exact Mass: 321.09
• IUPAC Name: 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(1H-pyrazol-5-yl)propanoic acid
• SMILES: O=C(O)C(Cc1ccn[nH]1)NCc1cc(Cl)cc2c1OCC2
• InChI: InChI=1S/C15H16ClN3O3/c16-11-5-9-2-4-22-14(9)10(6-11)8-17-13(15(20)21)7-12-1-3-18-19-12/h1,3,5-6,13,17H,2,4,7-8H2,(H,18,19)(H,20,21)
• InChIKey: KQCXTMHUMGELGF-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 87.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.76
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(1H-pyrazol-5-yl)propanoic acid?

The IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(1H-pyrazol-5-yl)propanoic acid (CID 167792458) is 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(1H-pyrazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(1H-pyrazol-5-yl)propanoic acid?

The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(1H-pyrazol-5-yl)propanoic acid is O=C(O)C(Cc1ccn[nH]1)NCc1cc(Cl)cc2c1OCC2.

What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(1H-pyrazol-5-yl)propanoic acid?

The InChIKey is KQCXTMHUMGELGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c16-11-5-9-2-4-22-14(9)10(6-11)8-17-13(15(20)21)7-12-1-3-18-19-12/h1,3,5-6,13,17H,2,4,7-8H2,(H,18,19)(H,20,21).

What are the key properties of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(1H-pyrazol-5-yl)propanoic acid?

2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(1H-pyrazol-5-yl)propanoic acid has a molecular weight of 321.76 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(1H-pyrazol-5-yl)propanoic acid is sourced from PubChem (CID 167792458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).