5-[[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]methyl]furan-2-carboxylic acid

C12H13N3O5 — CID 122564412

About 5-[[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]methyl]furan-2-carboxylic acid

5-[[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 122564412) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 5-[[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]methyl]furan-2-carboxylic acid
• PubChem CID: 122564412
• Molecular Formula: C12H13N3O5
• Molecular Weight: 279.25 g/mol
• Exact Mass: 279.09
• IUPAC Name: 5-[[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]methyl]furan-2-carboxylic acid
• SMILES: Cc1[nH][nH]c(=O)c1CC(=O)NCc1ccc(C(=O)O)o1
• InChI: InChI=1S/C12H13N3O5/c1-6-8(11(17)15-14-6)4-10(16)13-5-7-2-3-9(20-7)12(18)19/h2-3H,4-5H2,1H3,(H,13,16)(H,18,19)(H2,14,15,17)
• InChIKey: PHRLLJKMYMTWII-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 128.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.25
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]methyl]furan-2-carboxylic acid (CID 122564412) is 5-[[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]methyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]methyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]methyl]furan-2-carboxylic acid is Cc1[nH][nH]c(=O)c1CC(=O)NCc1ccc(C(=O)O)o1.

What is the InChIKey of 5-[[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]methyl]furan-2-carboxylic acid?

The InChIKey is PHRLLJKMYMTWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-6-8(11(17)15-14-6)4-10(16)13-5-7-2-3-9(20-7)12(18)19/h2-3H,4-5H2,1H3,(H,13,16)(H,18,19)(H2,14,15,17).

What are the key properties of 5-[[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]methyl]furan-2-carboxylic acid?

5-[[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 279.25 g/mol, XLogP of 0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 122564412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).