4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid

C23H22N2O6 — CID 97488354

About 4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid

4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid (PubChem CID 97488354) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is 4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid
• PubChem CID: 97488354
• Molecular Formula: C23H22N2O6
• Molecular Weight: 422.44 g/mol
• Exact Mass: 422.15
• IUPAC Name: 4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid
• SMILES: COC(=O)C[C@H](c1ccc(C(=O)O)cc1)c1c(Cc2ccc3c(c2)CCO3)[nH][nH]c1=O
• InChI: InChI=1S/C23H22N2O6/c1-30-20(26)12-17(14-3-5-15(6-4-14)23(28)29)21-18(24-25-22(21)27)11-13-2-7-19-16(10-13)8-9-31-19/h2-7,10,17H,8-9,11-12H2,1H3,(H,28,29)(H2,24,25,27)/t17-/m1/s1
• InChIKey: XECIDQXFSQBCJS-QGZVFWFLSA-N
• XLogP: 2.62
• TPSA: 121.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.44
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid?

The IUPAC name of 4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid (CID 97488354) is 4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid.

What is the SMILES notation for 4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid?

The canonical SMILES for 4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid is COC(=O)C[C@H](c1ccc(C(=O)O)cc1)c1c(Cc2ccc3c(c2)CCO3)[nH][nH]c1=O.

What is the InChIKey of 4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid?

The InChIKey is XECIDQXFSQBCJS-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-30-20(26)12-17(14-3-5-15(6-4-14)23(28)29)21-18(24-25-22(21)27)11-13-2-7-19-16(10-13)8-9-31-19/h2-7,10,17H,8-9,11-12H2,1H3,(H,28,29)(H2,24,25,27)/t17-/m1/s1.

What are the key properties of 4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid?

4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid has a molecular weight of 422.44 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid is sourced from PubChem (CID 97488354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).