(13R)-4-[2-[1-[(2-aminophenyl)methyl]pyrazol-4-yl]acetyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl N-[2-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[2-(bromomethyl)phenyl]carbamate;tert-butyl N-[2-[[4-[2-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]-2-oxoethyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[2-[(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

C110H125BrFeN27O21- — CID 158527820

About (13R)-4-[2-[1-[(2-aminophenyl)methyl]pyrazol-4-yl]acetyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl N-[2-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[2-(bromomethyl)phenyl]carbamate;tert-butyl N-[2-[[4-[2-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]-2-oxoethyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[2-[(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

(13R)-4-[2-[1-[(2-aminophenyl)methyl]pyrazol-4-yl]acetyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl N-[2-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[2-(bromomethyl)phenyl]carbamate;tert-butyl N-[2-[[4-[2-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]-2-oxoethyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[2-[(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 158527820) has the molecular formula C110H125BrFeN27O21- and a molecular weight of 2297.13 g/mol. Its IUPAC name is (13R)-4-[2-[1-[(2-aminophenyl)methyl]pyrazol-4-yl]acetyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl N-[2-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[2-(bromomethyl)phenyl]carbamate;tert-butyl N-[2-[[4-[2-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]-2-oxoethyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[2-[(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: (13R)-4-[2-[1-[(2-aminophenyl)methyl]pyrazol-4-yl]acetyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl N-[2-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[2-(bromomethyl)phenyl]carbamate;tert-butyl N-[2-[[4-[2-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]-2-oxoethyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[2-[(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: 158527820
• Molecular Formula: C110H125BrFeN27O21-
• Molecular Weight: 2297.13 g/mol
• Exact Mass: 2294.81
• IUPAC Name: (13R)-4-[2-[1-[(2-aminophenyl)methyl]pyrazol-4-yl]acetyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl N-[2-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[2-(bromomethyl)phenyl]carbamate;tert-butyl N-[2-[[4-[2-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]-2-oxoethyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[2-[(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)Nc1ccccc1CBr.CC(C)(C)OC(=O)Nc1ccccc1Cn1cc(N)cn1.CC(C)(C)OC(=O)Nc1ccccc1Cn1cc([N+](=O)[O-])cn1.C[C-]=O.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Cc4cnn(Cc5ccccc5N)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Cc4cnn(Cc5ccccc5NC(=O)OC(C)(C)C)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)O)nc3n21.O.O=[N+]([O-])c1cn[nH]c1.[Fe]
• InChI: InChI=1S/C28H30N6O4.C23H22N6O2.C15H18N4O4.C15H20N4O2.C12H16BrNO2.C12H11N3O3.C3H3N3O2.C2H3O.Fe.H2O/c1-17-13-29-26(36)23-12-19-9-10-22(31-25(19)34(17)23)24(35)11-18-14-30-33(15-18)16-20-7-5-6-8-21(20)32-27(37)38-28(2,3)4;1-14-10-25-23(31)20-9-16-6-7-19(27-22(16)29(14)20)21(30)8-15-11-26-28(12-15)13-17-4-2-3-5-18(17)24;1-15(2,3)23-14(20)17-13-7-5-4-6-11(13)9-18-10-12(8-16-18)19(21)22;1-15(2,3)21-14(20)18-13-7-5-4-6-11(13)9-19-10-12(16)8-17-19;1-12(2,3)16-11(15)14-10-7-5-4-6-9(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;;/h5-10,12,14-15,17H,11,13,16H2,1-4H3,(H,29,36)(H,32,37);2-7,9,11-12,14H,8,10,13,24H2,1H3,(H,25,31);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;;/t17-;14-;;;;6-;;;;/m11...1..../s1
• InChIKey: MFHJWMBPIJGMOP-OBRPQCDKSA-N
• XLogP: 17.57
• TPSA: 652.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 22
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2297.13
LogP ≤ 5	17.57
H-Bond Donors ≤ 5	11
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 (13R)-4-[2-[1-[(2-aminophenyl)methyl]pyrazol-4-yl]acetyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl N-[2-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[2-(bromomethyl)phenyl]carbamate;tert-butyl N-[2-[[4-[2-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]-2-oxoethyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[2-[(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 (13R)-4-[2-[1-[(2-aminophenyl)methyl]pyrazol-4-yl]acetyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl N-[2-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[2-(bromomethyl)phenyl]carbamate;tert-butyl N-[2-[[4-[2-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]-2-oxoethyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[2-[(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 158527820) is (13R)-4-[2-[1-[(2-aminophenyl)methyl]pyrazol-4-yl]acetyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl N-[2-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[2-(bromomethyl)phenyl]carbamate;tert-butyl N-[2-[[4-[2-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]-2-oxoethyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[2-[(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 (13R)-4-[2-[1-[(2-aminophenyl)methyl]pyrazol-4-yl]acetyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl N-[2-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[2-(bromomethyl)phenyl]carbamate;tert-butyl N-[2-[[4-[2-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]-2-oxoethyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[2-[(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 (13R)-4-[2-[1-[(2-aminophenyl)methyl]pyrazol-4-yl]acetyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl N-[2-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[2-(bromomethyl)phenyl]carbamate;tert-butyl N-[2-[[4-[2-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]-2-oxoethyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[2-[(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)Nc1ccccc1CBr.CC(C)(C)OC(=O)Nc1ccccc1Cn1cc(N)cn1.CC(C)(C)OC(=O)Nc1ccccc1Cn1cc([N+](=O)[O-])cn1.C[C-]=O.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Cc4cnn(Cc5ccccc5N)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Cc4cnn(Cc5ccccc5NC(=O)OC(C)(C)C)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)O)nc3n21.O.O=[N+]([O-])c1cn[nH]c1.[Fe].

What is the InChIKey of (13R)-4-[2-[1-[(2-aminophenyl)methyl]pyrazol-4-yl]acetyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl N-[2-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[2-(bromomethyl)phenyl]carbamate;tert-butyl N-[2-[[4-[2-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]-2-oxoethyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[2-[(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 MFHJWMBPIJGMOP-OBRPQCDKSA-N. The full InChI is InChI=1S/C28H30N6O4.C23H22N6O2.C15H18N4O4.C15H20N4O2.C12H16BrNO2.C12H11N3O3.C3H3N3O2.C2H3O.Fe.H2O/c1-17-13-29-26(36)23-12-19-9-10-22(31-25(19)34(17)23)24(35)11-18-14-30-33(15-18)16-20-7-5-6-8-21(20)32-27(37)38-28(2,3)4;1-14-10-25-23(31)20-9-16-6-7-19(27-22(16)29(14)20)21(30)8-15-11-26-28(12-15)13-17-4-2-3-5-18(17)24;1-15(2,3)23-14(20)17-13-7-5-4-6-11(13)9-18-10-12(8-16-18)19(21)22;1-15(2,3)21-14(20)18-13-7-5-4-6-11(13)9-19-10-12(16)8-17-19;1-12(2,3)16-11(15)14-10-7-5-4-6-9(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;;/h5-10,12,14-15,17H,11,13,16H2,1-4H3,(H,29,36)(H,32,37);2-7,9,11-12,14H,8,10,13,24H2,1H3,(H,25,31);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;;/t17-;14-;;;;6-;;;;/m11...1..../s1.

What are the key properties of (13R)-4-[2-[1-[(2-aminophenyl)methyl]pyrazol-4-yl]acetyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl N-[2-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[2-(bromomethyl)phenyl]carbamate;tert-butyl N-[2-[[4-[2-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]-2-oxoethyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[2-[(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?

(13R)-4-[2-[1-[(2-aminophenyl)methyl]pyrazol-4-yl]acetyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl N-[2-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[2-(bromomethyl)phenyl]carbamate;tert-butyl N-[2-[[4-[2-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]-2-oxoethyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[2-[(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 2297.13 g/mol, XLogP of 17.57, 22 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-4-[2-[1-[(2-aminophenyl)methyl]pyrazol-4-yl]acetyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl N-[2-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[2-(bromomethyl)phenyl]carbamate;tert-butyl N-[2-[[4-[2-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]-2-oxoethyl]pyrazol-1-yl]methyl]phenyl]carbamate;tert-butyl N-[2-[(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 158527820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).