(13R)-N-[1-[[4-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-(bromomethyl)-4-ethylbenzene;tert-butyl N-[[4-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carbonyl]amino]pyrazol-1-yl]methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methyl]carbamate;carbon dioxide;1-[(4-ethylphenyl)methyl]pyrazol-4-amine;(13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-nitro-1H-pyrazole;hydrochloride

C103H115BrClN27O15 — CID 159214730

About (13R)-N-[1-[[4-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-(bromomethyl)-4-ethylbenzene;tert-butyl N-[[4-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carbonyl]amino]pyrazol-1-yl]methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methyl]carbamate;carbon dioxide;1-[(4-ethylphenyl)methyl]pyrazol-4-amine;(13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-nitro-1H-pyrazole;hydrochloride

(13R)-N-[1-[[4-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-(bromomethyl)-4-ethylbenzene;tert-butyl N-[[4-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carbonyl]amino]pyrazol-1-yl]methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methyl]carbamate;carbon dioxide;1-[(4-ethylphenyl)methyl]pyrazol-4-amine;(13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-nitro-1H-pyrazole;hydrochloride (PubChem CID 159214730) has the molecular formula C103H115BrClN27O15 and a molecular weight of 2086.58 g/mol. Its IUPAC name is (13R)-N-[1-[[4-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-(bromomethyl)-4-ethylbenzene;tert-butyl N-[[4-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carbonyl]amino]pyrazol-1-yl]methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methyl]carbamate;carbon dioxide;1-[(4-ethylphenyl)methyl]pyrazol-4-amine;(13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-nitro-1H-pyrazole;hydrochloride.

Molecular Properties

• Compound Name: (13R)-N-[1-[[4-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-(bromomethyl)-4-ethylbenzene;tert-butyl N-[[4-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carbonyl]amino]pyrazol-1-yl]methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methyl]carbamate;carbon dioxide;1-[(4-ethylphenyl)methyl]pyrazol-4-amine;(13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-nitro-1H-pyrazole;hydrochloride
• PubChem CID: 159214730
• Molecular Formula: C103H115BrClN27O15
• Molecular Weight: 2086.58 g/mol
• Exact Mass: 2083.79
• IUPAC Name: (13R)-N-[1-[[4-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-(bromomethyl)-4-ethylbenzene;tert-butyl N-[[4-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carbonyl]amino]pyrazol-1-yl]methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methyl]carbamate;carbon dioxide;1-[(4-ethylphenyl)methyl]pyrazol-4-amine;(13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-nitro-1H-pyrazole;hydrochloride
• SMILES: CC(C)(C)OC(=O)NCc1ccc(Cn2cc([N+](=O)[O-])cn2)cc1.CCc1ccc(CBr)cc1.CCc1ccc(Cn2cc(N)cn2)cc1.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccc(CN)cc5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccc(CNC(=O)OC(C)(C)C)cc5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3cccnc3n21.Cl.O=C=O.O=[N+]([O-])c1cn[nH]c1
• InChI: InChI=1S/C28H31N7O4.C23H23N7O2.C16H20N4O4.C12H15N3.C11H11N3O.C9H11Br.C3H3N3O2.CO2.ClH/c1-17-12-29-26(37)23-11-20-9-10-22(33-24(20)35(17)23)25(36)32-21-14-31-34(16-21)15-19-7-5-18(6-8-19)13-30-27(38)39-28(2,3)4;1-14-10-25-23(32)20-8-17-6-7-19(28-21(17)30(14)20)22(31)27-18-11-26-29(13-18)12-16-4-2-15(9-24)3-5-16;1-16(2,3)24-15(21)17-8-12-4-6-13(7-5-12)10-19-11-14(9-18-19)20(22)23;1-2-10-3-5-11(6-4-10)8-15-9-12(13)7-14-15;1-7-6-13-11(15)9-5-8-3-2-4-12-10(8)14(7)9;1-2-8-3-5-9(7-10)6-4-8;7-6(8)3-1-4-5-2-3;2-1-3;/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,29,37)(H,30,38)(H,32,36);2-8,11,13-14H,9-10,12,24H2,1H3,(H,25,32)(H,27,31);4-7,9,11H,8,10H2,1-3H3,(H,17,21);3-7,9H,2,8,13H2,1H3;2-5,7H,6H2,1H3,(H,13,15);3-6H,2,7H2,1H3;1-2H,(H,4,5);;1H/t17-;14-;;;7-;;;;/m11..1..../s1
• InChIKey: MCWAAGRKYAGYNH-XPFNQVCRSA-N
• XLogP: 15.74
• TPSA: 548.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2086.58
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13R)-N-[1-[[4-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-(bromomethyl)-4-ethylbenzene;tert-butyl N-[[4-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carbonyl]amino]pyrazol-1-yl]methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methyl]carbamate;carbon dioxide;1-[(4-ethylphenyl)methyl]pyrazol-4-amine;(13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-nitro-1H-pyrazole;hydrochloride?

The IUPAC name of (13R)-N-[1-[[4-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-(bromomethyl)-4-ethylbenzene;tert-butyl N-[[4-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carbonyl]amino]pyrazol-1-yl]methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methyl]carbamate;carbon dioxide;1-[(4-ethylphenyl)methyl]pyrazol-4-amine;(13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-nitro-1H-pyrazole;hydrochloride (CID 159214730) is (13R)-N-[1-[[4-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-(bromomethyl)-4-ethylbenzene;tert-butyl N-[[4-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carbonyl]amino]pyrazol-1-yl]methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methyl]carbamate;carbon dioxide;1-[(4-ethylphenyl)methyl]pyrazol-4-amine;(13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-nitro-1H-pyrazole;hydrochloride.

What is the SMILES notation for (13R)-N-[1-[[4-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-(bromomethyl)-4-ethylbenzene;tert-butyl N-[[4-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carbonyl]amino]pyrazol-1-yl]methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methyl]carbamate;carbon dioxide;1-[(4-ethylphenyl)methyl]pyrazol-4-amine;(13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-nitro-1H-pyrazole;hydrochloride?

The canonical SMILES for (13R)-N-[1-[[4-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-(bromomethyl)-4-ethylbenzene;tert-butyl N-[[4-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carbonyl]amino]pyrazol-1-yl]methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methyl]carbamate;carbon dioxide;1-[(4-ethylphenyl)methyl]pyrazol-4-amine;(13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-nitro-1H-pyrazole;hydrochloride is CC(C)(C)OC(=O)NCc1ccc(Cn2cc([N+](=O)[O-])cn2)cc1.CCc1ccc(CBr)cc1.CCc1ccc(Cn2cc(N)cn2)cc1.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccc(CN)cc5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccc(CNC(=O)OC(C)(C)C)cc5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3cccnc3n21.Cl.O=C=O.O=[N+]([O-])c1cn[nH]c1.

What is the InChIKey of (13R)-N-[1-[[4-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-(bromomethyl)-4-ethylbenzene;tert-butyl N-[[4-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carbonyl]amino]pyrazol-1-yl]methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methyl]carbamate;carbon dioxide;1-[(4-ethylphenyl)methyl]pyrazol-4-amine;(13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-nitro-1H-pyrazole;hydrochloride?

The InChIKey is MCWAAGRKYAGYNH-XPFNQVCRSA-N. The full InChI is InChI=1S/C28H31N7O4.C23H23N7O2.C16H20N4O4.C12H15N3.C11H11N3O.C9H11Br.C3H3N3O2.CO2.ClH/c1-17-12-29-26(37)23-11-20-9-10-22(33-24(20)35(17)23)25(36)32-21-14-31-34(16-21)15-19-7-5-18(6-8-19)13-30-27(38)39-28(2,3)4;1-14-10-25-23(32)20-8-17-6-7-19(28-21(17)30(14)20)22(31)27-18-11-26-29(13-18)12-16-4-2-15(9-24)3-5-16;1-16(2,3)24-15(21)17-8-12-4-6-13(7-5-12)10-19-11-14(9-18-19)20(22)23;1-2-10-3-5-11(6-4-10)8-15-9-12(13)7-14-15;1-7-6-13-11(15)9-5-8-3-2-4-12-10(8)14(7)9;1-2-8-3-5-9(7-10)6-4-8;7-6(8)3-1-4-5-2-3;2-1-3;/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,29,37)(H,30,38)(H,32,36);2-8,11,13-14H,9-10,12,24H2,1H3,(H,25,32)(H,27,31);4-7,9,11H,8,10H2,1-3H3,(H,17,21);3-7,9H,2,8,13H2,1H3;2-5,7H,6H2,1H3,(H,13,15);3-6H,2,7H2,1H3;1-2H,(H,4,5);;1H/t17-;14-;;;7-;;;;/m11..1..../s1.

What are the key properties of (13R)-N-[1-[[4-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-(bromomethyl)-4-ethylbenzene;tert-butyl N-[[4-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carbonyl]amino]pyrazol-1-yl]methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methyl]carbamate;carbon dioxide;1-[(4-ethylphenyl)methyl]pyrazol-4-amine;(13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-nitro-1H-pyrazole;hydrochloride?

(13R)-N-[1-[[4-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-(bromomethyl)-4-ethylbenzene;tert-butyl N-[[4-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carbonyl]amino]pyrazol-1-yl]methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methyl]carbamate;carbon dioxide;1-[(4-ethylphenyl)methyl]pyrazol-4-amine;(13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-nitro-1H-pyrazole;hydrochloride has a molecular weight of 2086.58 g/mol, XLogP of 15.74, 22 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-N-[1-[[4-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-(bromomethyl)-4-ethylbenzene;tert-butyl N-[[4-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carbonyl]amino]pyrazol-1-yl]methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methyl]carbamate;carbon dioxide;1-[(4-ethylphenyl)methyl]pyrazol-4-amine;(13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-nitro-1H-pyrazole;hydrochloride is sourced from PubChem (CID 159214730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).