4-(4-aminopyrazol-1-yl)butanoic acid;2-[3-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]propyl]isoindole-1,3-dione;4-[4-[[3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid

C56H51ClN18O10 — CID 158574356

About 4-(4-aminopyrazol-1-yl)butanoic acid;2-[3-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]propyl]isoindole-1,3-dione;4-[4-[[3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid

4-(4-aminopyrazol-1-yl)butanoic acid;2-[3-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]propyl]isoindole-1,3-dione;4-[4-[[3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid (PubChem CID 158574356) has the molecular formula C56H51ClN18O10 and a molecular weight of 1171.59 g/mol. Its IUPAC name is 4-(4-aminopyrazol-1-yl)butanoic acid;2-[3-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]propyl]isoindole-1,3-dione;4-[4-[[3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-(4-aminopyrazol-1-yl)butanoic acid;2-[3-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]propyl]isoindole-1,3-dione;4-[4-[[3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid
• PubChem CID: 158574356
• Molecular Formula: C56H51ClN18O10
• Molecular Weight: 1171.59 g/mol
• Exact Mass: 1170.37
• IUPAC Name: 4-(4-aminopyrazol-1-yl)butanoic acid;2-[3-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]propyl]isoindole-1,3-dione;4-[4-[[3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid
• SMILES: Nc1cnn(CCCC(=O)O)c1.O=C(O)CCCn1cc(Nc2ncc3nnn(-c4ccc(OCCCN5C(=O)c6ccccc6C5=O)cc4)c3n2)cn1.O=C1c2ccccc2C(=O)N1CCCOc1ccc(-n2nnc3cnc(Cl)nc32)cc1
• InChI: InChI=1S/C28H25N9O5.C21H15ClN6O3.C7H11N3O2/c38-24(39)7-3-12-35-17-18(15-30-35)31-28-29-16-23-25(32-28)37(34-33-23)19-8-10-20(11-9-19)42-14-4-13-36-26(40)21-5-1-2-6-22(21)27(36)41;22-21-23-12-17-18(24-21)28(26-25-17)13-6-8-14(9-7-13)31-11-3-10-27-19(29)15-4-1-2-5-16(15)20(27)30;8-6-4-9-10(5-6)3-1-2-7(11)12/h1-2,5-6,8-11,15-17H,3-4,7,12-14H2,(H,38,39)(H,29,31,32);1-2,4-9,12H,3,10-11H2;4-5H,1-3,8H2,(H,11,12)
• InChIKey: HSLZHKJCOMOGCI-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 354.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.59
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopyrazol-1-yl)butanoic acid;2-[3-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]propyl]isoindole-1,3-dione;4-[4-[[3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid?

The IUPAC name of 4-(4-aminopyrazol-1-yl)butanoic acid;2-[3-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]propyl]isoindole-1,3-dione;4-[4-[[3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid (CID 158574356) is 4-(4-aminopyrazol-1-yl)butanoic acid;2-[3-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]propyl]isoindole-1,3-dione;4-[4-[[3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid.

What is the SMILES notation for 4-(4-aminopyrazol-1-yl)butanoic acid;2-[3-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]propyl]isoindole-1,3-dione;4-[4-[[3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid?

The canonical SMILES for 4-(4-aminopyrazol-1-yl)butanoic acid;2-[3-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]propyl]isoindole-1,3-dione;4-[4-[[3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid is Nc1cnn(CCCC(=O)O)c1.O=C(O)CCCn1cc(Nc2ncc3nnn(-c4ccc(OCCCN5C(=O)c6ccccc6C5=O)cc4)c3n2)cn1.O=C1c2ccccc2C(=O)N1CCCOc1ccc(-n2nnc3cnc(Cl)nc32)cc1.

What is the InChIKey of 4-(4-aminopyrazol-1-yl)butanoic acid;2-[3-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]propyl]isoindole-1,3-dione;4-[4-[[3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid?

The InChIKey is HSLZHKJCOMOGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9O5.C21H15ClN6O3.C7H11N3O2/c38-24(39)7-3-12-35-17-18(15-30-35)31-28-29-16-23-25(32-28)37(34-33-23)19-8-10-20(11-9-19)42-14-4-13-36-26(40)21-5-1-2-6-22(21)27(36)41;22-21-23-12-17-18(24-21)28(26-25-17)13-6-8-14(9-7-13)31-11-3-10-27-19(29)15-4-1-2-5-16(15)20(27)30;8-6-4-9-10(5-6)3-1-2-7(11)12/h1-2,5-6,8-11,15-17H,3-4,7,12-14H2,(H,38,39)(H,29,31,32);1-2,4-9,12H,3,10-11H2;4-5H,1-3,8H2,(H,11,12).

What are the key properties of 4-(4-aminopyrazol-1-yl)butanoic acid;2-[3-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]propyl]isoindole-1,3-dione;4-[4-[[3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid?

4-(4-aminopyrazol-1-yl)butanoic acid;2-[3-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]propyl]isoindole-1,3-dione;4-[4-[[3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid has a molecular weight of 1171.59 g/mol, XLogP of 6.34, 22 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminopyrazol-1-yl)butanoic acid;2-[3-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]propyl]isoindole-1,3-dione;4-[4-[[3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 158574356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).