(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(5-methyl-1H-pyrazol-3-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C42H48BClN16O4 — CID 159987126

About (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(5-methyl-1H-pyrazol-3-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(5-methyl-1H-pyrazol-3-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 159987126) has the molecular formula C42H48BClN16O4 and a molecular weight of 887.22 g/mol. Its IUPAC name is (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(5-methyl-1H-pyrazol-3-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(5-methyl-1H-pyrazol-3-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 159987126
• Molecular Formula: C42H48BClN16O4
• Molecular Weight: 887.22 g/mol
• Exact Mass: 886.38
• IUPAC Name: (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(5-methyl-1H-pyrazol-3-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)n[nH]1.Cc1cc(B2OC(C)(C)C(C)(C)O2)[nH]n1.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C18H18N8O.C14H13ClN6O.C10H17BN2O2/c1-11-8-14(24-23-11)13-2-3-15-17(21-13)26(12-4-7-25(15)10-12)18(27)22-16-9-19-5-6-20-16;15-11-2-1-10-13(18-11)21(9-3-6-20(10)8-9)14(22)19-12-7-16-4-5-17-12;1-7-6-8(13-12-7)11-14-9(2,3)10(4,5)15-11/h2-3,5-6,8-9,12H,4,7,10H2,1H3,(H,23,24)(H,20,22,27);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);6H,1-5H3,(H,12,13)/t12-;9-;/m00./s1
• InChIKey: OGMASXMZGRCVJT-JDMLHMMVSA-N
• XLogP: 5.37
• TPSA: 224.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.22
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(5-methyl-1H-pyrazol-3-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(5-methyl-1H-pyrazol-3-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 159987126) is (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(5-methyl-1H-pyrazol-3-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(5-methyl-1H-pyrazol-3-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(5-methyl-1H-pyrazol-3-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)n[nH]1.Cc1cc(B2OC(C)(C)C(C)(C)O2)[nH]n1.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(5-methyl-1H-pyrazol-3-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is OGMASXMZGRCVJT-JDMLHMMVSA-N. The full InChI is InChI=1S/C18H18N8O.C14H13ClN6O.C10H17BN2O2/c1-11-8-14(24-23-11)13-2-3-15-17(21-13)26(12-4-7-25(15)10-12)18(27)22-16-9-19-5-6-20-16;15-11-2-1-10-13(18-11)21(9-3-6-20(10)8-9)14(22)19-12-7-16-4-5-17-12;1-7-6-8(13-12-7)11-14-9(2,3)10(4,5)15-11/h2-3,5-6,8-9,12H,4,7,10H2,1H3,(H,23,24)(H,20,22,27);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);6H,1-5H3,(H,12,13)/t12-;9-;/m00./s1.

What are the key properties of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(5-methyl-1H-pyrazol-3-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(5-methyl-1H-pyrazol-3-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 887.22 g/mol, XLogP of 5.37, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(5-methyl-1H-pyrazol-3-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 159987126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).