1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid

C17H19N3O5S — CID 120629644

About 1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid

1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 120629644) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
• PubChem CID: 120629644
• Molecular Formula: C17H19N3O5S
• Molecular Weight: 377.42 g/mol
• Exact Mass: 377.10
• IUPAC Name: 1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
• SMILES: O=C(CC1CCS(=O)(=O)C1)NCc1cccc(-n2ccc(C(=O)O)n2)c1
• InChI: InChI=1S/C17H19N3O5S/c21-16(9-13-5-7-26(24,25)11-13)18-10-12-2-1-3-14(8-12)20-6-4-15(19-20)17(22)23/h1-4,6,8,13H,5,7,9-11H2,(H,18,21)(H,22,23)
• InChIKey: ARASMPXMQOJRPF-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 118.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.42
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid?

The IUPAC name of 1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid (CID 120629644) is 1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid is O=C(CC1CCS(=O)(=O)C1)NCc1cccc(-n2ccc(C(=O)O)n2)c1.

What is the InChIKey of 1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid?

The InChIKey is ARASMPXMQOJRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c21-16(9-13-5-7-26(24,25)11-13)18-10-12-2-1-3-14(8-12)20-6-4-15(19-20)17(22)23/h1-4,6,8,13H,5,7,9-11H2,(H,18,21)(H,22,23).

What are the key properties of 1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid?

1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 377.42 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 120629644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).