4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid

C22H23N3O6 — CID 58133630

About 4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid

4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid (PubChem CID 58133630) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
• PubChem CID: 58133630
• Molecular Formula: C22H23N3O6
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.16
• IUPAC Name: 4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
• SMILES: COC[C@H](C)Oc1cc(Oc2ccc(C(=O)O)cc2)cc(C(=O)Nc2ccn(C)n2)c1
• InChI: InChI=1S/C22H23N3O6/c1-14(13-29-3)30-18-10-16(21(26)23-20-8-9-25(2)24-20)11-19(12-18)31-17-6-4-15(5-7-17)22(27)28/h4-12,14H,13H2,1-3H3,(H,27,28)(H,23,24,26)/t14-/m0/s1
• InChIKey: MFYONSASQUVYEZ-AWEZNQCLSA-N
• XLogP: 3.58
• TPSA: 111.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid?

The IUPAC name of 4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid (CID 58133630) is 4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid.

What is the SMILES notation for 4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid?

The canonical SMILES for 4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid is COC[C@H](C)Oc1cc(Oc2ccc(C(=O)O)cc2)cc(C(=O)Nc2ccn(C)n2)c1.

What is the InChIKey of 4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid?

The InChIKey is MFYONSASQUVYEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-14(13-29-3)30-18-10-16(21(26)23-20-8-9-25(2)24-20)11-19(12-18)31-17-6-4-15(5-7-17)22(27)28/h4-12,14H,13H2,1-3H3,(H,27,28)(H,23,24,26)/t14-/m0/s1.

What are the key properties of 4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid?

4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid has a molecular weight of 425.44 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid is sourced from PubChem (CID 58133630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).