4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid

C22H24N4O4 — CID 130248878

About 4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid

4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid (PubChem CID 130248878) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid
• PubChem CID: 130248878
• Molecular Formula: C22H24N4O4
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.18
• IUPAC Name: 4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)O)cc3)c3cnccc32)C1
• InChI: InChI=1S/C22H24N4O4/c1-22(2,3)30-21(29)25-11-9-16(13-25)26-18-8-10-23-12-17(18)19(24-26)14-4-6-15(7-5-14)20(27)28/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,27,28)/t16-/m1/s1
• InChIKey: JPAYFQCSIGZHIP-MRXNPFEDSA-N
• XLogP: 3.98
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid?

The IUPAC name of 4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid (CID 130248878) is 4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid.

What is the SMILES notation for 4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid?

The canonical SMILES for 4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid is CC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)O)cc3)c3cnccc32)C1.

What is the InChIKey of 4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid?

The InChIKey is JPAYFQCSIGZHIP-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-22(2,3)30-21(29)25-11-9-16(13-25)26-18-8-10-23-12-17(18)19(24-26)14-4-6-15(7-5-14)20(27)28/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,27,28)/t16-/m1/s1.

What are the key properties of 4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid?

4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid has a molecular weight of 408.46 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 130248878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).