tert-butyl 3-bromo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;pyridin-4-ylboronic acid;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

C61H70BBrClN17O7 — CID 159995136

About tert-butyl 3-bromo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;pyridin-4-ylboronic acid;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

tert-butyl 3-bromo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;pyridin-4-ylboronic acid;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine (PubChem CID 159995136) has the molecular formula C61H70BBrClN17O7 and a molecular weight of 1279.51 g/mol. Its IUPAC name is tert-butyl 3-bromo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;pyridin-4-ylboronic acid;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine.

Molecular Properties

• Compound Name: tert-butyl 3-bromo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;pyridin-4-ylboronic acid;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
• PubChem CID: 159995136
• Molecular Formula: C61H70BBrClN17O7
• Molecular Weight: 1279.51 g/mol
• Exact Mass: 1277.46
• IUPAC Name: tert-butyl 3-bromo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;pyridin-4-ylboronic acid;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
• SMILES: CC(C)(C)OC(=O)N1CCc2[nH]nc(-c3ccncc3)c2C1.CC(C)(C)OC(=O)N1CCc2[nH]nc(Br)c2C1.O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(-c3ccncc3)c2C1.OB(O)c1ccncc1.c1cc(-c2n[nH]c3c2CNCC3)ccn1
• InChI: InChI=1S/C18H16ClN5O.C16H20N4O2.C11H16BrN3O2.C11H12N4.C5H6BNO2/c19-13-2-1-3-14(10-13)21-18(25)24-9-6-16-15(11-24)17(23-22-16)12-4-7-20-8-5-12;1-16(2,3)22-15(21)20-9-6-13-12(10-20)14(19-18-13)11-4-7-17-8-5-11;1-11(2,3)17-10(16)15-5-4-8-7(6-15)9(12)14-13-8;1-4-12-5-2-8(1)11-9-7-13-6-3-10(9)14-15-11;8-6(9)5-1-3-7-4-2-5/h1-5,7-8,10H,6,9,11H2,(H,21,25)(H,22,23);4-5,7-8H,6,9-10H2,1-3H3,(H,18,19);4-6H2,1-3H3,(H,13,14);1-2,4-5,13H,3,6-7H2,(H,14,15);1-4,8-9H
• InChIKey: OHLHSWZTVKQIOW-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 310.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1279.51
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;pyridin-4-ylboronic acid;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?

The IUPAC name of tert-butyl 3-bromo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;pyridin-4-ylboronic acid;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine (CID 159995136) is tert-butyl 3-bromo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;pyridin-4-ylboronic acid;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine.

What is the SMILES notation for tert-butyl 3-bromo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;pyridin-4-ylboronic acid;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?

The canonical SMILES for tert-butyl 3-bromo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;pyridin-4-ylboronic acid;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine is CC(C)(C)OC(=O)N1CCc2[nH]nc(-c3ccncc3)c2C1.CC(C)(C)OC(=O)N1CCc2[nH]nc(Br)c2C1.O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(-c3ccncc3)c2C1.OB(O)c1ccncc1.c1cc(-c2n[nH]c3c2CNCC3)ccn1.

What is the InChIKey of tert-butyl 3-bromo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;pyridin-4-ylboronic acid;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?

The InChIKey is OHLHSWZTVKQIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O.C16H20N4O2.C11H16BrN3O2.C11H12N4.C5H6BNO2/c19-13-2-1-3-14(10-13)21-18(25)24-9-6-16-15(11-24)17(23-22-16)12-4-7-20-8-5-12;1-16(2,3)22-15(21)20-9-6-13-12(10-20)14(19-18-13)11-4-7-17-8-5-11;1-11(2,3)17-10(16)15-5-4-8-7(6-15)9(12)14-13-8;1-4-12-5-2-8(1)11-9-7-13-6-3-10(9)14-15-11;8-6(9)5-1-3-7-4-2-5/h1-5,7-8,10H,6,9,11H2,(H,21,25)(H,22,23);4-5,7-8H,6,9-10H2,1-3H3,(H,18,19);4-6H2,1-3H3,(H,13,14);1-2,4-5,13H,3,6-7H2,(H,14,15);1-4,8-9H.

What are the key properties of tert-butyl 3-bromo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;pyridin-4-ylboronic acid;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?

tert-butyl 3-bromo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;pyridin-4-ylboronic acid;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine has a molecular weight of 1279.51 g/mol, XLogP of 8.82, 5 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-bromo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;pyridin-4-ylboronic acid;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 159995136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).