3-bromo-N-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;2-bromothiophene;N-(3-chlorophenyl)-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane

C46H53BBr2Cl2N8O4S3 — CID 158083231

About 3-bromo-N-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;2-bromothiophene;N-(3-chlorophenyl)-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane

3-bromo-N-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;2-bromothiophene;N-(3-chlorophenyl)-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane (PubChem CID 158083231) has the molecular formula C46H53BBr2Cl2N8O4S3 and a molecular weight of 1119.71 g/mol. Its IUPAC name is 3-bromo-N-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;2-bromothiophene;N-(3-chlorophenyl)-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-bromo-N-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;2-bromothiophene;N-(3-chlorophenyl)-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane
• PubChem CID: 158083231
• Molecular Formula: C46H53BBr2Cl2N8O4S3
• Molecular Weight: 1119.71 g/mol
• Exact Mass: 1116.12
• IUPAC Name: 3-bromo-N-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;2-bromothiophene;N-(3-chlorophenyl)-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane
• SMILES: Brc1cccs1.C.C.CC1(C)OB(c2cccs2)OC1(C)C.O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(-c3cccs3)c2C1.O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(Br)c2C1
• InChI: InChI=1S/C17H15ClN4OS.C13H12BrClN4O.C10H15BO2S.C4H3BrS.2CH4/c18-11-3-1-4-12(9-11)19-17(23)22-7-6-14-13(10-22)16(21-20-14)15-5-2-8-24-15;14-12-10-7-19(5-4-11(10)17-18-12)13(20)16-9-3-1-2-8(15)6-9;1-9(2)10(3,4)13-11(12-9)8-6-5-7-14-8;5-4-2-1-3-6-4;;/h1-5,8-9H,6-7,10H2,(H,19,23)(H,20,21);1-3,6H,4-5,7H2,(H,16,20)(H,17,18);5-7H,1-4H3;1-3H;2*1H4
• InChIKey: FNEZJBJPWCTVIL-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 140.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.71
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;2-bromothiophene;N-(3-chlorophenyl)-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane?

The IUPAC name of 3-bromo-N-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;2-bromothiophene;N-(3-chlorophenyl)-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane (CID 158083231) is 3-bromo-N-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;2-bromothiophene;N-(3-chlorophenyl)-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane.

What is the SMILES notation for 3-bromo-N-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;2-bromothiophene;N-(3-chlorophenyl)-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane?

The canonical SMILES for 3-bromo-N-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;2-bromothiophene;N-(3-chlorophenyl)-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane is Brc1cccs1.C.C.CC1(C)OB(c2cccs2)OC1(C)C.O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(-c3cccs3)c2C1.O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(Br)c2C1.

What is the InChIKey of 3-bromo-N-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;2-bromothiophene;N-(3-chlorophenyl)-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane?

The InChIKey is FNEZJBJPWCTVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS.C13H12BrClN4O.C10H15BO2S.C4H3BrS.2CH4/c18-11-3-1-4-12(9-11)19-17(23)22-7-6-14-13(10-22)16(21-20-14)15-5-2-8-24-15;14-12-10-7-19(5-4-11(10)17-18-12)13(20)16-9-3-1-2-8(15)6-9;1-9(2)10(3,4)13-11(12-9)8-6-5-7-14-8;5-4-2-1-3-6-4;;/h1-5,8-9H,6-7,10H2,(H,19,23)(H,20,21);1-3,6H,4-5,7H2,(H,16,20)(H,17,18);5-7H,1-4H3;1-3H;2*1H4.

What are the key properties of 3-bromo-N-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;2-bromothiophene;N-(3-chlorophenyl)-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane?

3-bromo-N-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;2-bromothiophene;N-(3-chlorophenyl)-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane has a molecular weight of 1119.71 g/mol, XLogP of 13.63, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;2-bromothiophene;N-(3-chlorophenyl)-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 158083231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).