4-bromoaniline;tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate;1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;4-(1-methylpyrazol-4-yl)aniline

C54H66BrN15O4 — CID 167614933

IUPAC4-bromoaniline;tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate;1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;4-(1-methylpyrazol-4-yl)aniline
SMILESCN(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)[C@@H]1CCN(C#N)C1.CN(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.Cn1cc(-c2ccc(N)cc2)cn1.Nc1ccc(Br)cc1
InChIInChI=1S/C21H29N5O3.C17H20N6O.C10H11N3.C6H6BrN/c1-21(2,3)29-20(28)26-11-10-18(14-26)25(5)19(27)23-17-8-6-15(7-9-17)16-12-22-24(4)13-16;1-21-10-14(9-19-21)13-3-5-15(6-4-13)20-17(24)22(2)16-7-8-23(11-16)12-18;1-13-7-9(6-12-13)8-2-4-10(11)5-3-8;7-5-1-3-6(8)4-2-5/h6-9,12-13,18H,10-11,14H2,1-5H3,(H,23,27);3-6,9-10,16H,7-8,11H2,1-2H3,(H,20,24);2-7H,11H2,1H3;1-4H,8H2/t18-;16-;;/m11../s1
InChIKeyLPJUMLOQOIWQAJ-QJSZWMAOSA-N
MW1069.13 g/mol
LogP9.37
Rot. Bonds7

About 4-bromoaniline;tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate;1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;4-(1-methylpyrazol-4-yl)aniline

4-bromoaniline;tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate;1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;4-(1-methylpyrazol-4-yl)aniline (PubChem CID 167614933) has the molecular formula C54H66BrN15O4 and a molecular weight of 1069.13 g/mol. Its IUPAC name is 4-bromoaniline;tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate;1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;4-(1-methylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name4-bromoaniline;tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate;1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;4-(1-methylpyrazol-4-yl)aniline
PubChem CID167614933
Molecular FormulaC54H66BrN15O4
Molecular Weight1069.13 g/mol
Exact Mass1067.46
IUPAC Name4-bromoaniline;tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate;1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;4-(1-methylpyrazol-4-yl)aniline
SMILESCN(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)[C@@H]1CCN(C#N)C1.CN(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.Cn1cc(-c2ccc(N)cc2)cn1.Nc1ccc(Br)cc1
InChIInChI=1S/C21H29N5O3.C17H20N6O.C10H11N3.C6H6BrN/c1-21(2,3)29-20(28)26-11-10-18(14-26)25(5)19(27)23-17-8-6-15(7-9-17)16-12-22-24(4)13-16;1-21-10-14(9-19-21)13-3-5-15(6-4-13)20-17(24)22(2)16-7-8-23(11-16)12-18;1-13-7-9(6-12-13)8-2-4-10(11)5-3-8;7-5-1-3-6(8)4-2-5/h6-9,12-13,18H,10-11,14H2,1-5H3,(H,23,27);3-6,9-10,16H,7-8,11H2,1-2H3,(H,20,24);2-7H,11H2,1H3;1-4H,8H2/t18-;16-;;/m11../s1
InChIKeyLPJUMLOQOIWQAJ-QJSZWMAOSA-N
XLogP9.37
TPSA226.75 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.13
LogP ≤ 59.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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
1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 158808416
3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 158849563
1-Benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-2-oxoimidazolidin-1-yl)phenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(carbon dioxide);methane
CID 161241363
1-Bromo-3-nitrobenzene;tert-butyl 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carboxylate;1,3-dimethyl-4-(3-nitrophenyl)pyrazole;3-(1,3-dimethylpyrazol-4-yl)aniline;3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile
CID 161374012
3-(4-bromophenyl)-1-[(3-fluorophenyl)methyl]-4-methylimidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(carbon dioxide);1-[(3-fluorophenyl)methyl]-4-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 161524838
3-(4-bromophenyl)-1-[(3-fluorophenyl)methyl]-4-methylimidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(carbon dioxide);1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 161687880
1-benzyl-3-(4-bromophenyl)-4-(hydroxymethyl)imidazolidin-2-one;1-benzyl-4-(hydroxymethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane
CID 162206420

Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate;1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;4-(1-methylpyrazol-4-yl)aniline?
The IUPAC name of 4-bromoaniline;tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate;1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;4-(1-methylpyrazol-4-yl)aniline (CID 167614933) is 4-bromoaniline;tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate;1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;4-(1-methylpyrazol-4-yl)aniline.
What is the SMILES notation for 4-bromoaniline;tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate;1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;4-(1-methylpyrazol-4-yl)aniline?
The canonical SMILES for 4-bromoaniline;tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate;1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;4-(1-methylpyrazol-4-yl)aniline is CN(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)[C@@H]1CCN(C#N)C1.CN(C(=O)Nc1ccc(-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-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate;1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;4-(1-methylpyrazol-4-yl)aniline?
The InChIKey is LPJUMLOQOIWQAJ-QJSZWMAOSA-N. The full InChI is InChI=1S/C21H29N5O3.C17H20N6O.C10H11N3.C6H6BrN/c1-21(2,3)29-20(28)26-11-10-18(14-26)25(5)19(27)23-17-8-6-15(7-9-17)16-12-22-24(4)13-16;1-21-10-14(9-19-21)13-3-5-15(6-4-13)20-17(24)22(2)16-7-8-23(11-16)12-18;1-13-7-9(6-12-13)8-2-4-10(11)5-3-8;7-5-1-3-6(8)4-2-5/h6-9,12-13,18H,10-11,14H2,1-5H3,(H,23,27);3-6,9-10,16H,7-8,11H2,1-2H3,(H,20,24);2-7H,11H2,1H3;1-4H,8H2/t18-;16-;;/m11../s1.
What are the key properties of 4-bromoaniline;tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate;1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;4-(1-methylpyrazol-4-yl)aniline?
4-bromoaniline;tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate;1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;4-(1-methylpyrazol-4-yl)aniline has a molecular weight of 1069.13 g/mol, XLogP of 9.37, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate;1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;4-(1-methylpyrazol-4-yl)aniline is sourced from PubChem (CID 167614933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).