(2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid

C18H21N3O4 — CID 95891521

About (2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid

(2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid (PubChem CID 95891521) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid
• PubChem CID: 95891521
• Molecular Formula: C18H21N3O4
• Molecular Weight: 343.38 g/mol
• Exact Mass: 343.15
• IUPAC Name: (2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid
• SMILES: Cc1cc(C)n(Cc2cccc(C(=O)N3CCO[C@H](C(=O)O)C3)c2)n1
• InChI: InChI=1S/C18H21N3O4/c1-12-8-13(2)21(19-12)10-14-4-3-5-15(9-14)17(22)20-6-7-25-16(11-20)18(23)24/h3-5,8-9,16H,6-7,10-11H2,1-2H3,(H,23,24)/t16-/m0/s1
• InChIKey: YKPHQPGHULDPPE-INIZCTEOSA-N
• XLogP: 1.47
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.38
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid?

The IUPAC name of (2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid (CID 95891521) is (2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid.

What is the SMILES notation for (2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid?

The canonical SMILES for (2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid is Cc1cc(C)n(Cc2cccc(C(=O)N3CCO[C@H](C(=O)O)C3)c2)n1.

What is the InChIKey of (2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid?

The InChIKey is YKPHQPGHULDPPE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-8-13(2)21(19-12)10-14-4-3-5-15(9-14)17(22)20-6-7-25-16(11-20)18(23)24/h3-5,8-9,16H,6-7,10-11H2,1-2H3,(H,23,24)/t16-/m0/s1.

What are the key properties of (2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid?

(2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 95891521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).