4-bromoaniline;tert-butyl (3R)-3-[methyl-[2-[4-(1-methylpyrazol-4-yl)phenyl]acetyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide;4-(1-methylpyrazol-4-yl)aniline

C56H68BrN13O4 — CID 157379135

About 4-bromoaniline;tert-butyl (3R)-3-[methyl-[2-[4-(1-methylpyrazol-4-yl)phenyl]acetyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide;4-(1-methylpyrazol-4-yl)aniline

4-bromoaniline;tert-butyl (3R)-3-[methyl-[2-[4-(1-methylpyrazol-4-yl)phenyl]acetyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide;4-(1-methylpyrazol-4-yl)aniline (PubChem CID 157379135) has the molecular formula C56H68BrN13O4 and a molecular weight of 1067.15 g/mol. Its IUPAC name is 4-bromoaniline;tert-butyl (3R)-3-[methyl-[2-[4-(1-methylpyrazol-4-yl)phenyl]acetyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide;4-(1-methylpyrazol-4-yl)aniline.

Molecular Properties

• Compound Name: 4-bromoaniline;tert-butyl (3R)-3-[methyl-[2-[4-(1-methylpyrazol-4-yl)phenyl]acetyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide;4-(1-methylpyrazol-4-yl)aniline
• PubChem CID: 157379135
• Molecular Formula: C56H68BrN13O4
• Molecular Weight: 1067.15 g/mol
• Exact Mass: 1065.47
• IUPAC Name: 4-bromoaniline;tert-butyl (3R)-3-[methyl-[2-[4-(1-methylpyrazol-4-yl)phenyl]acetyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide;4-(1-methylpyrazol-4-yl)aniline
• SMILES: CN(C(=O)Cc1ccc(-c2cnn(C)c2)cc1)[C@@H]1CCN(C#N)C1.CN(C(=O)Cc1ccc(-c2cnn(C)c2)cc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.Cn1cc(-c2ccc(N)cc2)cn1.Nc1ccc(Br)cc1
• InChI: InChI=1S/C22H30N4O3.C18H21N5O.C10H11N3.C6H6BrN/c1-22(2,3)29-21(28)26-11-10-19(15-26)25(5)20(27)12-16-6-8-17(9-7-16)18-13-23-24(4)14-18;1-21-11-16(10-20-21)15-5-3-14(4-6-15)9-18(24)22(2)17-7-8-23(12-17)13-19;1-13-7-9(6-12-13)8-2-4-10(11)5-3-8;7-5-1-3-6(8)4-2-5/h6-9,13-14,19H,10-12,15H2,1-5H3;3-6,10-11,17H,7-9,12H2,1-2H3;2-7H,11H2,1H3;1-4H,8H2/t19-;17-;;/m11../s1
• InChIKey: BKQZXUCGYODXAP-UDVSTYJBSA-N
• XLogP: 8.44
• TPSA: 202.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.15
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;tert-butyl (3R)-3-[methyl-[2-[4-(1-methylpyrazol-4-yl)phenyl]acetyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide;4-(1-methylpyrazol-4-yl)aniline?

The IUPAC name of 4-bromoaniline;tert-butyl (3R)-3-[methyl-[2-[4-(1-methylpyrazol-4-yl)phenyl]acetyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide;4-(1-methylpyrazol-4-yl)aniline (CID 157379135) is 4-bromoaniline;tert-butyl (3R)-3-[methyl-[2-[4-(1-methylpyrazol-4-yl)phenyl]acetyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide;4-(1-methylpyrazol-4-yl)aniline.

What is the SMILES notation for 4-bromoaniline;tert-butyl (3R)-3-[methyl-[2-[4-(1-methylpyrazol-4-yl)phenyl]acetyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide;4-(1-methylpyrazol-4-yl)aniline?

The canonical SMILES for 4-bromoaniline;tert-butyl (3R)-3-[methyl-[2-[4-(1-methylpyrazol-4-yl)phenyl]acetyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide;4-(1-methylpyrazol-4-yl)aniline is CN(C(=O)Cc1ccc(-c2cnn(C)c2)cc1)[C@@H]1CCN(C#N)C1.CN(C(=O)Cc1ccc(-c2cnn(C)c2)cc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.Cn1cc(-c2ccc(N)cc2)cn1.Nc1ccc(Br)cc1.

What is the InChIKey of 4-bromoaniline;tert-butyl (3R)-3-[methyl-[2-[4-(1-methylpyrazol-4-yl)phenyl]acetyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide;4-(1-methylpyrazol-4-yl)aniline?

The InChIKey is BKQZXUCGYODXAP-UDVSTYJBSA-N. The full InChI is InChI=1S/C22H30N4O3.C18H21N5O.C10H11N3.C6H6BrN/c1-22(2,3)29-21(28)26-11-10-19(15-26)25(5)20(27)12-16-6-8-17(9-7-16)18-13-23-24(4)14-18;1-21-11-16(10-20-21)15-5-3-14(4-6-15)9-18(24)22(2)17-7-8-23(12-17)13-19;1-13-7-9(6-12-13)8-2-4-10(11)5-3-8;7-5-1-3-6(8)4-2-5/h6-9,13-14,19H,10-12,15H2,1-5H3;3-6,10-11,17H,7-9,12H2,1-2H3;2-7H,11H2,1H3;1-4H,8H2/t19-;17-;;/m11../s1.

What are the key properties of 4-bromoaniline;tert-butyl (3R)-3-[methyl-[2-[4-(1-methylpyrazol-4-yl)phenyl]acetyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide;4-(1-methylpyrazol-4-yl)aniline?

4-bromoaniline;tert-butyl (3R)-3-[methyl-[2-[4-(1-methylpyrazol-4-yl)phenyl]acetyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide;4-(1-methylpyrazol-4-yl)aniline has a molecular weight of 1067.15 g/mol, XLogP of 8.44, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromoaniline;tert-butyl (3R)-3-[methyl-[2-[4-(1-methylpyrazol-4-yl)phenyl]acetyl]amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide;4-(1-methylpyrazol-4-yl)aniline is sourced from PubChem (CID 157379135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).