1-(bromomethyl)-4-methylbenzene;carbon dioxide;(13R)-13-methyl-10-oxo-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-[(4-methylphenyl)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;4-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole

C68H63BrF6N18O9 — CID 159235944

About 1-(bromomethyl)-4-methylbenzene;carbon dioxide;(13R)-13-methyl-10-oxo-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-[(4-methylphenyl)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;4-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole

1-(bromomethyl)-4-methylbenzene;carbon dioxide;(13R)-13-methyl-10-oxo-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-[(4-methylphenyl)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;4-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole (PubChem CID 159235944) has the molecular formula C68H63BrF6N18O9 and a molecular weight of 1470.26 g/mol. Its IUPAC name is 1-(bromomethyl)-4-methylbenzene;carbon dioxide;(13R)-13-methyl-10-oxo-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-[(4-methylphenyl)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;4-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole.

Molecular Properties

• Compound Name: 1-(bromomethyl)-4-methylbenzene;carbon dioxide;(13R)-13-methyl-10-oxo-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-[(4-methylphenyl)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;4-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
• PubChem CID: 159235944
• Molecular Formula: C68H63BrF6N18O9
• Molecular Weight: 1470.26 g/mol
• Exact Mass: 1468.41
• IUPAC Name: 1-(bromomethyl)-4-methylbenzene;carbon dioxide;(13R)-13-methyl-10-oxo-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-[(4-methylphenyl)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;4-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
• SMILES: C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccc(C(F)(F)F)cc5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3cccnc3n21.Cc1ccc(CBr)cc1.Cc1ccc(Cn2cc(N)cn2)cc1.O=C=O.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(Cc2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C23H19F3N6O2.C11H8F3N3O2.C11H11N3O.C11H13N3.C8H9Br.C3H3N3O2.CO2/c1-13-9-27-22(34)19-8-15-4-7-18(30-20(15)32(13)19)21(33)29-17-10-28-31(12-17)11-14-2-5-16(6-3-14)23(24,25)26;12-11(13,14)9-3-1-8(2-4-9)6-16-7-10(5-15-16)17(18)19;1-7-6-13-11(15)9-5-8-3-2-4-12-10(8)14(7)9;1-9-2-4-10(5-3-9)7-14-8-11(12)6-13-14;1-7-2-4-8(6-9)5-3-7;7-6(8)3-1-4-5-2-3;2-1-3/h2-8,10,12-13H,9,11H2,1H3,(H,27,34)(H,29,33);1-5,7H,6H2;2-5,7H,6H2,1H3,(H,13,15);2-6,8H,7,12H2,1H3;2-5H,6H2,1H3;1-2H,(H,4,5);/t13-;;7-;;;;/m1.1..../s1
• InChIKey: KTLWQVWVDUJEQT-VQMKTZOWSA-N
• XLogP: 12.50
• TPSA: 351.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1470.26
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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 1-(bromomethyl)-4-methylbenzene;carbon dioxide;(13R)-13-methyl-10-oxo-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-[(4-methylphenyl)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;4-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole?

The IUPAC name of 1-(bromomethyl)-4-methylbenzene;carbon dioxide;(13R)-13-methyl-10-oxo-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-[(4-methylphenyl)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;4-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole (CID 159235944) is 1-(bromomethyl)-4-methylbenzene;carbon dioxide;(13R)-13-methyl-10-oxo-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-[(4-methylphenyl)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;4-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole.

What is the SMILES notation for 1-(bromomethyl)-4-methylbenzene;carbon dioxide;(13R)-13-methyl-10-oxo-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-[(4-methylphenyl)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;4-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole?

The canonical SMILES for 1-(bromomethyl)-4-methylbenzene;carbon dioxide;(13R)-13-methyl-10-oxo-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-[(4-methylphenyl)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;4-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole is C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccc(C(F)(F)F)cc5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3cccnc3n21.Cc1ccc(CBr)cc1.Cc1ccc(Cn2cc(N)cn2)cc1.O=C=O.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(Cc2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of 1-(bromomethyl)-4-methylbenzene;carbon dioxide;(13R)-13-methyl-10-oxo-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-[(4-methylphenyl)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;4-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole?

The InChIKey is KTLWQVWVDUJEQT-VQMKTZOWSA-N. The full InChI is InChI=1S/C23H19F3N6O2.C11H8F3N3O2.C11H11N3O.C11H13N3.C8H9Br.C3H3N3O2.CO2/c1-13-9-27-22(34)19-8-15-4-7-18(30-20(15)32(13)19)21(33)29-17-10-28-31(12-17)11-14-2-5-16(6-3-14)23(24,25)26;12-11(13,14)9-3-1-8(2-4-9)6-16-7-10(5-15-16)17(18)19;1-7-6-13-11(15)9-5-8-3-2-4-12-10(8)14(7)9;1-9-2-4-10(5-3-9)7-14-8-11(12)6-13-14;1-7-2-4-8(6-9)5-3-7;7-6(8)3-1-4-5-2-3;2-1-3/h2-8,10,12-13H,9,11H2,1H3,(H,27,34)(H,29,33);1-5,7H,6H2;2-5,7H,6H2,1H3,(H,13,15);2-6,8H,7,12H2,1H3;2-5H,6H2,1H3;1-2H,(H,4,5);/t13-;;7-;;;;/m1.1..../s1.

What are the key properties of 1-(bromomethyl)-4-methylbenzene;carbon dioxide;(13R)-13-methyl-10-oxo-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-[(4-methylphenyl)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;4-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole?

1-(bromomethyl)-4-methylbenzene;carbon dioxide;(13R)-13-methyl-10-oxo-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-[(4-methylphenyl)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;4-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole has a molecular weight of 1470.26 g/mol, XLogP of 12.50, 11 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-4-methylbenzene;carbon dioxide;(13R)-13-methyl-10-oxo-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;1-[(4-methylphenyl)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;4-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole is sourced from PubChem (CID 159235944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).