1-(bromomethyl)-2,4-difluorobenzene;carbon dioxide;1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole;1-[(2,4-difluorophenyl)methyl]pyrazol-4-amine;(13R)-N-[1-[(2,4-difluorophenyl)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;(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

C64H53BrF8N18O9 — CID 160861352

About 1-(bromomethyl)-2,4-difluorobenzene;carbon dioxide;1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole;1-[(2,4-difluorophenyl)methyl]pyrazol-4-amine;(13R)-N-[1-[(2,4-difluorophenyl)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;(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

1-(bromomethyl)-2,4-difluorobenzene;carbon dioxide;1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole;1-[(2,4-difluorophenyl)methyl]pyrazol-4-amine;(13R)-N-[1-[(2,4-difluorophenyl)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;(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 (PubChem CID 160861352) has the molecular formula C64H53BrF8N18O9 and a molecular weight of 1450.13 g/mol. Its IUPAC name is 1-(bromomethyl)-2,4-difluorobenzene;carbon dioxide;1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole;1-[(2,4-difluorophenyl)methyl]pyrazol-4-amine;(13R)-N-[1-[(2,4-difluorophenyl)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;(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.

Molecular Properties

• Compound Name: 1-(bromomethyl)-2,4-difluorobenzene;carbon dioxide;1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole;1-[(2,4-difluorophenyl)methyl]pyrazol-4-amine;(13R)-N-[1-[(2,4-difluorophenyl)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;(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
• PubChem CID: 160861352
• Molecular Formula: C64H53BrF8N18O9
• Molecular Weight: 1450.13 g/mol
• Exact Mass: 1448.33
• IUPAC Name: 1-(bromomethyl)-2,4-difluorobenzene;carbon dioxide;1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole;1-[(2,4-difluorophenyl)methyl]pyrazol-4-amine;(13R)-N-[1-[(2,4-difluorophenyl)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;(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
• SMILES: C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccc(F)cc5F)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3cccnc3n21.Fc1ccc(CBr)c(F)c1.Nc1cnn(Cc2ccc(F)cc2F)c1.O=C=O.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(Cc2ccc(F)cc2F)c1
• InChI: InChI=1S/C22H18F2N6O2.C11H11N3O.C10H7F2N3O2.C10H9F2N3.C7H5BrF2.C3H3N3O2.CO2/c1-12-8-25-22(32)19-6-13-3-5-18(28-20(13)30(12)19)21(31)27-16-9-26-29(11-16)10-14-2-4-15(23)7-17(14)24;1-7-6-13-11(15)9-5-8-3-2-4-12-10(8)14(7)9;11-8-2-1-7(10(12)3-8)5-14-6-9(4-13-14)15(16)17;11-8-2-1-7(10(12)3-8)5-15-6-9(13)4-14-15;8-4-5-1-2-6(9)3-7(5)10;7-6(8)3-1-4-5-2-3;2-1-3/h2-7,9,11-12H,8,10H2,1H3,(H,25,32)(H,27,31);2-5,7H,6H2,1H3,(H,13,15);1-4,6H,5H2;1-4,6H,5,13H2;1-3H,4H2;1-2H,(H,4,5);/t12-;7-;;;;;/m11...../s1
• InChIKey: SKNLGBHIPPTFNZ-WQSZTDOQSA-N
• XLogP: 10.96
• TPSA: 351.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.13
LogP ≤ 5	10.96
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)-2,4-difluorobenzene;carbon dioxide;1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole;1-[(2,4-difluorophenyl)methyl]pyrazol-4-amine;(13R)-N-[1-[(2,4-difluorophenyl)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;(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?

The IUPAC name of 1-(bromomethyl)-2,4-difluorobenzene;carbon dioxide;1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole;1-[(2,4-difluorophenyl)methyl]pyrazol-4-amine;(13R)-N-[1-[(2,4-difluorophenyl)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;(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 (CID 160861352) is 1-(bromomethyl)-2,4-difluorobenzene;carbon dioxide;1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole;1-[(2,4-difluorophenyl)methyl]pyrazol-4-amine;(13R)-N-[1-[(2,4-difluorophenyl)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;(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.

What is the SMILES notation for 1-(bromomethyl)-2,4-difluorobenzene;carbon dioxide;1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole;1-[(2,4-difluorophenyl)methyl]pyrazol-4-amine;(13R)-N-[1-[(2,4-difluorophenyl)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;(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?

The canonical SMILES for 1-(bromomethyl)-2,4-difluorobenzene;carbon dioxide;1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole;1-[(2,4-difluorophenyl)methyl]pyrazol-4-amine;(13R)-N-[1-[(2,4-difluorophenyl)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;(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 is C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccc(F)cc5F)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3cccnc3n21.Fc1ccc(CBr)c(F)c1.Nc1cnn(Cc2ccc(F)cc2F)c1.O=C=O.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(Cc2ccc(F)cc2F)c1.

What is the InChIKey of 1-(bromomethyl)-2,4-difluorobenzene;carbon dioxide;1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole;1-[(2,4-difluorophenyl)methyl]pyrazol-4-amine;(13R)-N-[1-[(2,4-difluorophenyl)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;(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?

The InChIKey is SKNLGBHIPPTFNZ-WQSZTDOQSA-N. The full InChI is InChI=1S/C22H18F2N6O2.C11H11N3O.C10H7F2N3O2.C10H9F2N3.C7H5BrF2.C3H3N3O2.CO2/c1-12-8-25-22(32)19-6-13-3-5-18(28-20(13)30(12)19)21(31)27-16-9-26-29(11-16)10-14-2-4-15(23)7-17(14)24;1-7-6-13-11(15)9-5-8-3-2-4-12-10(8)14(7)9;11-8-2-1-7(10(12)3-8)5-14-6-9(4-13-14)15(16)17;11-8-2-1-7(10(12)3-8)5-15-6-9(13)4-14-15;8-4-5-1-2-6(9)3-7(5)10;7-6(8)3-1-4-5-2-3;2-1-3/h2-7,9,11-12H,8,10H2,1H3,(H,25,32)(H,27,31);2-5,7H,6H2,1H3,(H,13,15);1-4,6H,5H2;1-4,6H,5,13H2;1-3H,4H2;1-2H,(H,4,5);/t12-;7-;;;;;/m11...../s1.

What are the key properties of 1-(bromomethyl)-2,4-difluorobenzene;carbon dioxide;1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole;1-[(2,4-difluorophenyl)methyl]pyrazol-4-amine;(13R)-N-[1-[(2,4-difluorophenyl)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;(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?

1-(bromomethyl)-2,4-difluorobenzene;carbon dioxide;1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole;1-[(2,4-difluorophenyl)methyl]pyrazol-4-amine;(13R)-N-[1-[(2,4-difluorophenyl)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;(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 has a molecular weight of 1450.13 g/mol, XLogP of 10.96, 11 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-2,4-difluorobenzene;carbon dioxide;1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole;1-[(2,4-difluorophenyl)methyl]pyrazol-4-amine;(13R)-N-[1-[(2,4-difluorophenyl)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;(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 is sourced from PubChem (CID 160861352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).