8-bromo-N-(1-prop-2-ynylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;tert-butyl 4-azidopiperidine-1-carboxylate;tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate

C44H54Br2N20O4 — CID 160595348

About 8-bromo-N-(1-prop-2-ynylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;tert-butyl 4-azidopiperidine-1-carboxylate;tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate

8-bromo-N-(1-prop-2-ynylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;tert-butyl 4-azidopiperidine-1-carboxylate;tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate (PubChem CID 160595348) has the molecular formula C44H54Br2N20O4 and a molecular weight of 1086.86 g/mol. Its IUPAC name is 8-bromo-N-(1-prop-2-ynylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;tert-butyl 4-azidopiperidine-1-carboxylate;tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 8-bromo-N-(1-prop-2-ynylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;tert-butyl 4-azidopiperidine-1-carboxylate;tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 160595348
• Molecular Formula: C44H54Br2N20O4
• Molecular Weight: 1086.86 g/mol
• Exact Mass: 1084.30
• IUPAC Name: 8-bromo-N-(1-prop-2-ynylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;tert-butyl 4-azidopiperidine-1-carboxylate;tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate
• SMILES: C#CCn1cc(Nc2nc3c(Br)cccn3n2)cn1.CC(C)(C)OC(=O)N1CCC(N=[N+]=[N-])CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Cn3cc(Nc4nc5c(Br)cccn5n4)cn3)nn2)CC1
• InChI: InChI=1S/C22H27BrN10O2.C12H9BrN6.C10H18N4O2/c1-22(2,3)35-21(34)30-9-6-17(7-10-30)33-14-16(27-29-33)13-31-12-15(11-24-31)25-20-26-19-18(23)5-4-8-32(19)28-20;1-2-5-18-8-9(7-14-18)15-12-16-11-10(13)4-3-6-19(11)17-12;1-10(2,3)16-9(15)14-6-4-8(5-7-14)12-13-11/h4-5,8,11-12,14,17H,6-7,9-10,13H2,1-3H3,(H,25,28);1,3-4,6-8H,5H2,(H,15,17);8H,4-7H2,1-3H3
• InChIKey: RDOCPNHHZSVMGM-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 258.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.86
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(1-prop-2-ynylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;tert-butyl 4-azidopiperidine-1-carboxylate;tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of 8-bromo-N-(1-prop-2-ynylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;tert-butyl 4-azidopiperidine-1-carboxylate;tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate (CID 160595348) is 8-bromo-N-(1-prop-2-ynylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;tert-butyl 4-azidopiperidine-1-carboxylate;tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for 8-bromo-N-(1-prop-2-ynylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;tert-butyl 4-azidopiperidine-1-carboxylate;tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for 8-bromo-N-(1-prop-2-ynylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;tert-butyl 4-azidopiperidine-1-carboxylate;tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate is C#CCn1cc(Nc2nc3c(Br)cccn3n2)cn1.CC(C)(C)OC(=O)N1CCC(N=[N+]=[N-])CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Cn3cc(Nc4nc5c(Br)cccn5n4)cn3)nn2)CC1.

What is the InChIKey of 8-bromo-N-(1-prop-2-ynylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;tert-butyl 4-azidopiperidine-1-carboxylate;tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?

The InChIKey is RDOCPNHHZSVMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN10O2.C12H9BrN6.C10H18N4O2/c1-22(2,3)35-21(34)30-9-6-17(7-10-30)33-14-16(27-29-33)13-31-12-15(11-24-31)25-20-26-19-18(23)5-4-8-32(19)28-20;1-2-5-18-8-9(7-14-18)15-12-16-11-10(13)4-3-6-19(11)17-12;1-10(2,3)16-9(15)14-6-4-8(5-7-14)12-13-11/h4-5,8,11-12,14,17H,6-7,9-10,13H2,1-3H3,(H,25,28);1,3-4,6-8H,5H2,(H,15,17);8H,4-7H2,1-3H3.

What are the key properties of 8-bromo-N-(1-prop-2-ynylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;tert-butyl 4-azidopiperidine-1-carboxylate;tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?

8-bromo-N-(1-prop-2-ynylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;tert-butyl 4-azidopiperidine-1-carboxylate;tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 1086.86 g/mol, XLogP of 8.40, 9 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-N-(1-prop-2-ynylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;tert-butyl 4-azidopiperidine-1-carboxylate;tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 160595348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).