4-[5-[3-amino-2-(2,3-dihydrothiophen-2-yl)propanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid

C19H20N4O3S — CID 70928442

About 4-[5-[3-amino-2-(2,3-dihydrothiophen-2-yl)propanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid

4-[5-[3-amino-2-(2,3-dihydrothiophen-2-yl)propanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (PubChem CID 70928442) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-[5-[3-amino-2-(2,3-dihydrothiophen-2-yl)propanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-amino-2-(2,3-dihydrothiophen-2-yl)propanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
• PubChem CID: 70928442
• Molecular Formula: C19H20N4O3S
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.13
• IUPAC Name: 4-[5-[3-amino-2-(2,3-dihydrothiophen-2-yl)propanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
• SMILES: NCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1)C1CC=CS1
• InChI: InChI=1S/C19H20N4O3S/c20-8-13(16-2-1-7-27-16)18(24)23-9-14-15(10-23)21-22-17(14)11-3-5-12(6-4-11)19(25)26/h1,3-7,13,16H,2,8-10,20H2,(H,21,22)(H,25,26)
• InChIKey: VCQPZXSFSPFKRO-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 112.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-amino-2-(2,3-dihydrothiophen-2-yl)propanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?

The IUPAC name of 4-[5-[3-amino-2-(2,3-dihydrothiophen-2-yl)propanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (CID 70928442) is 4-[5-[3-amino-2-(2,3-dihydrothiophen-2-yl)propanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid.

What is the SMILES notation for 4-[5-[3-amino-2-(2,3-dihydrothiophen-2-yl)propanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?

The canonical SMILES for 4-[5-[3-amino-2-(2,3-dihydrothiophen-2-yl)propanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid is NCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1)C1CC=CS1.

What is the InChIKey of 4-[5-[3-amino-2-(2,3-dihydrothiophen-2-yl)propanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?

The InChIKey is VCQPZXSFSPFKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c20-8-13(16-2-1-7-27-16)18(24)23-9-14-15(10-23)21-22-17(14)11-3-5-12(6-4-11)19(25)26/h1,3-7,13,16H,2,8-10,20H2,(H,21,22)(H,25,26).

What are the key properties of 4-[5-[3-amino-2-(2,3-dihydrothiophen-2-yl)propanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?

4-[5-[3-amino-2-(2,3-dihydrothiophen-2-yl)propanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid has a molecular weight of 384.46 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-amino-2-(2,3-dihydrothiophen-2-yl)propanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 70928442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).