(13R)-4-[2-[1-[(3-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-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[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-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;carbanide;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

C109H123BrFeN27O19- — CID 159174304

About (13R)-4-[2-[1-[(3-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-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[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-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;carbanide;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

(13R)-4-[2-[1-[(3-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-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[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-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;carbanide;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 (PubChem CID 159174304) has the molecular formula C109H123BrFeN27O19- and a molecular weight of 2251.10 g/mol. Its IUPAC name is (13R)-4-[2-[1-[(3-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-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[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-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;carbanide;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.

Molecular Properties

• Compound Name: (13R)-4-[2-[1-[(3-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-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[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-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;carbanide;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
• PubChem CID: 159174304
• Molecular Formula: C109H123BrFeN27O19-
• Molecular Weight: 2251.10 g/mol
• Exact Mass: 2248.80
• IUPAC Name: (13R)-4-[2-[1-[(3-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-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[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-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;carbanide;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
• 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@@H]1CNC(=O)c2cc3ccc(C(=O)Cc4cnn(Cc5cccc(N)c5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Cc4cnn(Cc5cccc(NC(=O)OC(C)(C)C)c5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)O)nc3n21.O=[N+]([O-])c1cn[nH]c1.[CH3-].[Fe]
• InChI: InChI=1S/C28H30N6O4.C23H22N6O2.C15H18N4O4.C15H20N4O2.C12H16BrNO2.C12H11N3O3.C3H3N3O2.CH3.Fe/c1-17-13-29-26(36)23-12-20-8-9-22(32-25(20)34(17)23)24(35)11-19-14-30-33(16-19)15-18-6-5-7-21(10-18)31-27(37)38-28(2,3)4;1-14-10-25-23(31)20-9-17-5-6-19(27-22(17)29(14)20)21(30)8-16-11-26-28(13-16)12-15-3-2-4-18(24)7-15;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;;/h5-10,12,14,16-17H,11,13,15H2,1-4H3,(H,29,36)(H,31,37);2-7,9,11,13-14H,8,10,12,24H2,1H3,(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;/q;;;;;;;-1;/t17-;14-;;;;6-;;;/m11...1.../s1
• InChIKey: AYMCVQBGZIKXNI-AWOGQIAFSA-N
• XLogP: 18.73
• TPSA: 603.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2251.10
LogP ≤ 5	18.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

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-[(3-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-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[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-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;carbanide;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?

The IUPAC name of (13R)-4-[2-[1-[(3-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-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[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-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;carbanide;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 (CID 159174304) is (13R)-4-[2-[1-[(3-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-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[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-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;carbanide;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.

What is the SMILES notation for (13R)-4-[2-[1-[(3-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-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[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-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;carbanide;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?

The canonical SMILES for (13R)-4-[2-[1-[(3-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-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[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-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;carbanide;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 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@@H]1CNC(=O)c2cc3ccc(C(=O)Cc4cnn(Cc5cccc(N)c5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Cc4cnn(Cc5cccc(NC(=O)OC(C)(C)C)c5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)O)nc3n21.O=[N+]([O-])c1cn[nH]c1.[CH3-].[Fe].

What is the InChIKey of (13R)-4-[2-[1-[(3-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-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[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-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;carbanide;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?

The InChIKey is AYMCVQBGZIKXNI-AWOGQIAFSA-N. The full InChI is InChI=1S/C28H30N6O4.C23H22N6O2.C15H18N4O4.C15H20N4O2.C12H16BrNO2.C12H11N3O3.C3H3N3O2.CH3.Fe/c1-17-13-29-26(36)23-12-20-8-9-22(32-25(20)34(17)23)24(35)11-19-14-30-33(16-19)15-18-6-5-7-21(10-18)31-27(37)38-28(2,3)4;1-14-10-25-23(31)20-9-17-5-6-19(27-22(17)29(14)20)21(30)8-16-11-26-28(13-16)12-15-3-2-4-18(24)7-15;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;;/h5-10,12,14,16-17H,11,13,15H2,1-4H3,(H,29,36)(H,31,37);2-7,9,11,13-14H,8,10,12,24H2,1H3,(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;/q;;;;;;;-1;/t17-;14-;;;;6-;;;/m11...1.../s1.

What are the key properties of (13R)-4-[2-[1-[(3-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-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[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-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;carbanide;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?

(13R)-4-[2-[1-[(3-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-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[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-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;carbanide;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 has a molecular weight of 2251.10 g/mol, XLogP of 18.73, 22 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-4-[2-[1-[(3-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-[3-[(4-aminopyrazol-1-yl)methyl]phenyl]carbamate;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[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-[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamate;carbanide;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 is sourced from PubChem (CID 159174304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).