4-[[[(2R)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carbonyl]amino]methyl]benzoic acid

C19H23N5O4 — CID 122019924

About 4-[[[(2R)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carbonyl]amino]methyl]benzoic acid

4-[[[(2R)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122019924) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-[[[(2R)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(2R)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 122019924
• Molecular Formula: C19H23N5O4
• Molecular Weight: 385.42 g/mol
• Exact Mass: 385.18
• IUPAC Name: 4-[[[(2R)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
• SMILES: Cc1cc(C(=O)N2CCN(C(=O)NCc3ccc(C(=O)O)cc3)[C@H](C)C2)n[nH]1
• InChI: InChI=1S/C19H23N5O4/c1-12-9-16(22-21-12)17(25)23-7-8-24(13(2)11-23)19(28)20-10-14-3-5-15(6-4-14)18(26)27/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,20,28)(H,21,22)(H,26,27)/t13-/m1/s1
• InChIKey: HAYNEHQPILBUSA-CYBMUJFWSA-N
• XLogP: 1.47
• TPSA: 118.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.42
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[(2R)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carbonyl]amino]methyl]benzoic acid (CID 122019924) is 4-[[[(2R)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[(2R)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[(2R)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carbonyl]amino]methyl]benzoic acid is Cc1cc(C(=O)N2CCN(C(=O)NCc3ccc(C(=O)O)cc3)[C@H](C)C2)n[nH]1.

What is the InChIKey of 4-[[[(2R)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carbonyl]amino]methyl]benzoic acid?

The InChIKey is HAYNEHQPILBUSA-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-12-9-16(22-21-12)17(25)23-7-8-24(13(2)11-23)19(28)20-10-14-3-5-15(6-4-14)18(26)27/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,20,28)(H,21,22)(H,26,27)/t13-/m1/s1.

What are the key properties of 4-[[[(2R)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carbonyl]amino]methyl]benzoic acid?

4-[[[(2R)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 385.42 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2R)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122019924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).