1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;tert-butyl N-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;ethanone;iron;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;4-nitro-1H-pyrazole;hydrate

C108H123BrFeN29O21- — CID 157228938

About 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;tert-butyl N-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;ethanone;iron;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;4-nitro-1H-pyrazole;hydrate

1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;tert-butyl N-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;ethanone;iron;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;4-nitro-1H-pyrazole;hydrate (PubChem CID 157228938) has the molecular formula C108H123BrFeN29O21- and a molecular weight of 2299.10 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;tert-butyl N-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;ethanone;iron;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;4-nitro-1H-pyrazole;hydrate.

Molecular Properties

• Compound Name: 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;tert-butyl N-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;ethanone;iron;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;4-nitro-1H-pyrazole;hydrate
• PubChem CID: 157228938
• Molecular Formula: C108H123BrFeN29O21-
• Molecular Weight: 2299.10 g/mol
• Exact Mass: 2296.80
• IUPAC Name: 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;tert-butyl N-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;ethanone;iron;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;4-nitro-1H-pyrazole;hydrate
• SMILES: CC(C)(C)OC(=O)Nc1cccc(CBr)c1.CC(C)(C)OC(=O)Nc1cccc(Cn2cc(N)cn2)c1.CC(C)(C)OC(=O)Nc1cccc(Cn2cc([N+](=O)[O-])cn2)c1.C[C-]=O.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)O)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5cccc(N)c5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5cccc(NC(=O)OC(C)(C)C)c5)c4)nc3n21.O.O=[N+]([O-])c1cn[nH]c1.[Fe]
• InChI: InChI=1S/C27H29N7O4.C22H21N7O2.C15H18N4O4.C15H20N4O2.C12H16BrNO2.C12H11N3O3.C3H3N3O2.C2H3O.Fe.H2O/c1-16-12-28-25(36)21-11-18-8-9-22(31-23(18)34(16)21)32-24(35)19-13-29-33(15-19)14-17-6-5-7-20(10-17)30-26(37)38-27(2,3)4;1-13-9-24-22(31)18-8-15-5-6-19(26-20(15)29(13)18)27-21(30)16-10-25-28(12-16)11-14-3-2-4-17(23)7-14;1-15(2,3)23-14(20)17-12-6-4-5-11(7-12)9-18-10-13(8-16-18)19(21)22;1-15(2,3)21-14(20)18-13-6-4-5-11(7-13)9-19-10-12(16)8-17-19;1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13;1-6-5-13-11(16)9-4-7-2-3-8(12(17)18)14-10(7)15(6)9;7-6(8)3-1-4-5-2-3;1-2-3;;/h5-11,13,15-16H,12,14H2,1-4H3,(H,28,36)(H,30,37)(H,31,32,35);2-8,10,12-13H,9,11,23H2,1H3,(H,24,31)(H,26,27,30);4-8,10H,9H2,1-3H3,(H,17,20);4-8,10H,9,16H2,1-3H3,(H,18,20);4-7H,8H2,1-3H3,(H,14,15);2-4,6H,5H2,1H3,(H,13,16)(H,17,18);1-2H,(H,4,5);1H3;;1H2/q;;;;;;;-1;;/t16-;13-;;;;6-;;;;/m11...1..../s1
• InChIKey: JESVORAIRJMJFK-OXNQOIIQSA-N
• XLogP: 17.23
• TPSA: 676.43 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 20
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2299.10
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;tert-butyl N-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;ethanone;iron;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;4-nitro-1H-pyrazole;hydrate?

The IUPAC name of 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;tert-butyl N-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;ethanone;iron;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;4-nitro-1H-pyrazole;hydrate (CID 157228938) is 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;tert-butyl N-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;ethanone;iron;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;4-nitro-1H-pyrazole;hydrate.

What is the SMILES notation for 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;tert-butyl N-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;ethanone;iron;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;4-nitro-1H-pyrazole;hydrate?

The canonical SMILES for 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;tert-butyl N-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;ethanone;iron;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;4-nitro-1H-pyrazole;hydrate is CC(C)(C)OC(=O)Nc1cccc(CBr)c1.CC(C)(C)OC(=O)Nc1cccc(Cn2cc(N)cn2)c1.CC(C)(C)OC(=O)Nc1cccc(Cn2cc([N+](=O)[O-])cn2)c1.C[C-]=O.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)O)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5cccc(N)c5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5cccc(NC(=O)OC(C)(C)C)c5)c4)nc3n21.O.O=[N+]([O-])c1cn[nH]c1.[Fe].

What is the InChIKey of 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;tert-butyl N-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;ethanone;iron;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;4-nitro-1H-pyrazole;hydrate?

The InChIKey is JESVORAIRJMJFK-OXNQOIIQSA-N. The full InChI is InChI=1S/C27H29N7O4.C22H21N7O2.C15H18N4O4.C15H20N4O2.C12H16BrNO2.C12H11N3O3.C3H3N3O2.C2H3O.Fe.H2O/c1-16-12-28-25(36)21-11-18-8-9-22(31-23(18)34(16)21)32-24(35)19-13-29-33(15-19)14-17-6-5-7-20(10-17)30-26(37)38-27(2,3)4;1-13-9-24-22(31)18-8-15-5-6-19(26-20(15)29(13)18)27-21(30)16-10-25-28(12-16)11-14-3-2-4-17(23)7-14;1-15(2,3)23-14(20)17-12-6-4-5-11(7-12)9-18-10-13(8-16-18)19(21)22;1-15(2,3)21-14(20)18-13-6-4-5-11(7-13)9-19-10-12(16)8-17-19;1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13;1-6-5-13-11(16)9-4-7-2-3-8(12(17)18)14-10(7)15(6)9;7-6(8)3-1-4-5-2-3;1-2-3;;/h5-11,13,15-16H,12,14H2,1-4H3,(H,28,36)(H,30,37)(H,31,32,35);2-8,10,12-13H,9,11,23H2,1H3,(H,24,31)(H,26,27,30);4-8,10H,9H2,1-3H3,(H,17,20);4-8,10H,9,16H2,1-3H3,(H,18,20);4-7H,8H2,1-3H3,(H,14,15);2-4,6H,5H2,1H3,(H,13,16)(H,17,18);1-2H,(H,4,5);1H3;;1H2/q;;;;;;;-1;;/t16-;13-;;;;6-;;;;/m11...1..../s1.

What are the key properties of 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;tert-butyl N-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;ethanone;iron;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;4-nitro-1H-pyrazole;hydrate?

1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;tert-butyl N-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;ethanone;iron;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;4-nitro-1H-pyrazole;hydrate has a molecular weight of 2299.10 g/mol, XLogP of 17.23, 20 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;tert-butyl N-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;ethanone;iron;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;4-nitro-1H-pyrazole;hydrate is sourced from PubChem (CID 157228938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).