4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid;6-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid;5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid

C42H42N10O9S — CID 161088279

About 4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid;6-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid;5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid

4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid;6-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid;5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid (PubChem CID 161088279) has the molecular formula C42H42N10O9S and a molecular weight of 862.93 g/mol. Its IUPAC name is 4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid;6-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid;5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid;6-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid;5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid
• PubChem CID: 161088279
• Molecular Formula: C42H42N10O9S
• Molecular Weight: 862.93 g/mol
• Exact Mass: 862.29
• IUPAC Name: 4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid;6-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid;5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid
• SMILES: CCC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1.CCC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cn3)c2C1.CCC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)s3)c2C1
• InChI: InChI=1S/C15H15N3O3.C14H14N4O3.C13H13N3O3S/c1-2-13(19)18-7-11-12(8-18)16-17-14(11)9-3-5-10(6-4-9)15(20)21;1-2-12(19)18-6-9-11(7-18)16-17-13(9)10-4-3-8(5-15-10)14(20)21;1-2-11(17)16-5-7-8(6-16)14-15-12(7)9-3-4-10(20-9)13(18)19/h3-6H,2,7-8H2,1H3,(H,16,17)(H,20,21);3-5H,2,6-7H2,1H3,(H,16,17)(H,20,21);3-4H,2,5-6H2,1H3,(H,14,15)(H,18,19)
• InChIKey: UGUZRZZGHFXFMI-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 271.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	862.93
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid;6-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid;5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid (CID 161088279) is 4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid;6-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid;5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid.

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

The canonical SMILES for 4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid;6-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid;5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid is CCC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1.CCC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cn3)c2C1.CCC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)s3)c2C1.

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

The InChIKey is UGUZRZZGHFXFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3.C14H14N4O3.C13H13N3O3S/c1-2-13(19)18-7-11-12(8-18)16-17-14(11)9-3-5-10(6-4-9)15(20)21;1-2-12(19)18-6-9-11(7-18)16-17-13(9)10-4-3-8(5-15-10)14(20)21;1-2-11(17)16-5-7-8(6-16)14-15-12(7)9-3-4-10(20-9)13(18)19/h3-6H,2,7-8H2,1H3,(H,16,17)(H,20,21);3-5H,2,6-7H2,1H3,(H,16,17)(H,20,21);3-4H,2,5-6H2,1H3,(H,14,15)(H,18,19).

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

4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid;6-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid;5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid has a molecular weight of 862.93 g/mol, XLogP of 5.54, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid;6-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid;5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 161088279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).