3-bromo-5-chloroaniline;3-bromo-5-chloro-N,N-dimethylaniline;2-[3-chloro-5-(dimethylamino)phenyl]-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C83H95BBr2Cl6N18O6 — CID 159757815

About 3-bromo-5-chloroaniline;3-bromo-5-chloro-N,N-dimethylaniline;2-[3-chloro-5-(dimethylamino)phenyl]-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-bromo-5-chloroaniline;3-bromo-5-chloro-N,N-dimethylaniline;2-[3-chloro-5-(dimethylamino)phenyl]-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 159757815) has the molecular formula C83H95BBr2Cl6N18O6 and a molecular weight of 1824.13 g/mol. Its IUPAC name is 3-bromo-5-chloroaniline;3-bromo-5-chloro-N,N-dimethylaniline;2-[3-chloro-5-(dimethylamino)phenyl]-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 3-bromo-5-chloroaniline;3-bromo-5-chloro-N,N-dimethylaniline;2-[3-chloro-5-(dimethylamino)phenyl]-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 159757815
• Molecular Formula: C83H95BBr2Cl6N18O6
• Molecular Weight: 1824.13 g/mol
• Exact Mass: 1818.43
• IUPAC Name: 3-bromo-5-chloroaniline;3-bromo-5-chloro-N,N-dimethylaniline;2-[3-chloro-5-(dimethylamino)phenyl]-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CN(C)c1cc(Cl)cc(-c2nn3c(c2C(N)=O)CCCC3)c1.CN(C)c1cc(Cl)cc(-c2nn3c(c2C(N)=O)CNCC3)c1.CN(C)c1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1.CN(C)c1cc(Cl)cc(Br)c1.Nc1cc(Cl)cc(Br)c1.[C-]#[N+]c1ccc(CC(=O)N2CCn3nc(-c4cc(Cl)cc(N(C)C)c4)c(C(N)=O)c3C2)cc1
• InChI: InChI=1S/C24H23ClN6O2.C16H19ClN4O.C15H18ClN5O.C14H21BClNO2.C8H9BrClN.C6H5BrClN/c1-27-18-6-4-15(5-7-18)10-21(32)30-8-9-31-20(14-30)22(24(26)33)23(28-31)16-11-17(25)13-19(12-16)29(2)3;1-20(2)12-8-10(7-11(17)9-12)15-14(16(18)22)13-5-3-4-6-21(13)19-15;1-20(2)11-6-9(5-10(16)7-11)14-13(15(17)22)12-8-18-3-4-21(12)19-14;1-13(2)14(3,4)19-15(18-13)10-7-11(16)9-12(8-10)17(5)6;1-11(2)8-4-6(9)3-7(10)5-8;7-4-1-5(8)3-6(9)2-4/h4-7,11-13H,8-10,14H2,2-3H3,(H2,26,33);7-9H,3-6H2,1-2H3,(H2,18,22);5-7,18H,3-4,8H2,1-2H3,(H2,17,22);7-9H,1-6H3;3-5H,1-2H3;1-3H,9H2
• InChIKey: NEMKPALTKJKOFF-UHFFFAOYSA-N
• XLogP: 16.24
• TPSA: 280.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1824.13
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloroaniline;3-bromo-5-chloro-N,N-dimethylaniline;2-[3-chloro-5-(dimethylamino)phenyl]-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 3-bromo-5-chloroaniline;3-bromo-5-chloro-N,N-dimethylaniline;2-[3-chloro-5-(dimethylamino)phenyl]-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 159757815) is 3-bromo-5-chloroaniline;3-bromo-5-chloro-N,N-dimethylaniline;2-[3-chloro-5-(dimethylamino)phenyl]-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 3-bromo-5-chloroaniline;3-bromo-5-chloro-N,N-dimethylaniline;2-[3-chloro-5-(dimethylamino)phenyl]-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 3-bromo-5-chloroaniline;3-bromo-5-chloro-N,N-dimethylaniline;2-[3-chloro-5-(dimethylamino)phenyl]-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CN(C)c1cc(Cl)cc(-c2nn3c(c2C(N)=O)CCCC3)c1.CN(C)c1cc(Cl)cc(-c2nn3c(c2C(N)=O)CNCC3)c1.CN(C)c1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1.CN(C)c1cc(Cl)cc(Br)c1.Nc1cc(Cl)cc(Br)c1.[C-]#[N+]c1ccc(CC(=O)N2CCn3nc(-c4cc(Cl)cc(N(C)C)c4)c(C(N)=O)c3C2)cc1.

What is the InChIKey of 3-bromo-5-chloroaniline;3-bromo-5-chloro-N,N-dimethylaniline;2-[3-chloro-5-(dimethylamino)phenyl]-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is NEMKPALTKJKOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2.C16H19ClN4O.C15H18ClN5O.C14H21BClNO2.C8H9BrClN.C6H5BrClN/c1-27-18-6-4-15(5-7-18)10-21(32)30-8-9-31-20(14-30)22(24(26)33)23(28-31)16-11-17(25)13-19(12-16)29(2)3;1-20(2)12-8-10(7-11(17)9-12)15-14(16(18)22)13-5-3-4-6-21(13)19-15;1-20(2)11-6-9(5-10(16)7-11)14-13(15(17)22)12-8-18-3-4-21(12)19-14;1-13(2)14(3,4)19-15(18-13)10-7-11(16)9-12(8-10)17(5)6;1-11(2)8-4-6(9)3-7(10)5-8;7-4-1-5(8)3-6(9)2-4/h4-7,11-13H,8-10,14H2,2-3H3,(H2,26,33);7-9H,3-6H2,1-2H3,(H2,18,22);5-7,18H,3-4,8H2,1-2H3,(H2,17,22);7-9H,1-6H3;3-5H,1-2H3;1-3H,9H2.

What are the key properties of 3-bromo-5-chloroaniline;3-bromo-5-chloro-N,N-dimethylaniline;2-[3-chloro-5-(dimethylamino)phenyl]-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

3-bromo-5-chloroaniline;3-bromo-5-chloro-N,N-dimethylaniline;2-[3-chloro-5-(dimethylamino)phenyl]-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1824.13 g/mol, XLogP of 16.24, 14 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-chloroaniline;3-bromo-5-chloro-N,N-dimethylaniline;2-[3-chloro-5-(dimethylamino)phenyl]-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 159757815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).