5-bromo-3-[1-[2-[3-chloro-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine;[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;methane

C46H44Br2Cl2F2N12O7 — CID 165087124

About 5-bromo-3-[1-[2-[3-chloro-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine;[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;methane

5-bromo-3-[1-[2-[3-chloro-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine;[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;methane (PubChem CID 165087124) has the molecular formula C46H44Br2Cl2F2N12O7 and a molecular weight of 1145.64 g/mol. Its IUPAC name is 5-bromo-3-[1-[2-[3-chloro-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine;[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;methane.

Molecular Properties

• Compound Name: 5-bromo-3-[1-[2-[3-chloro-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine;[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;methane
• PubChem CID: 165087124
• Molecular Formula: C46H44Br2Cl2F2N12O7
• Molecular Weight: 1145.64 g/mol
• Exact Mass: 1142.12
• IUPAC Name: 5-bromo-3-[1-[2-[3-chloro-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine;[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;methane
• SMILES: C.C.CCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])cn1.CCn1cc(Cc2cc(Cl)nn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])cn1
• InChI: InChI=1S/C22H17BrClFN6O4.C22H19BrClFN6O3.2CH4/c1-3-29-11-13(9-27-29)21(32)18-8-20(24)28-30(18)17-5-4-15(25)7-16(17)12(2)35-19-6-14(23)10-26-22(19)31(33)34;1-3-29-12-14(10-27-29)6-17-9-21(24)28-30(17)19-5-4-16(25)8-18(19)13(2)34-20-7-15(23)11-26-22(20)31(32)33;;/h4-12H,3H2,1-2H3;4-5,7-13H,3,6H2,1-2H3;2*1H4
• InChIKey: WBXPSSFFYJIROV-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 218.87 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.64
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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 5-bromo-3-[1-[2-[3-chloro-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine;[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;methane?

The IUPAC name of 5-bromo-3-[1-[2-[3-chloro-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine;[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;methane (CID 165087124) is 5-bromo-3-[1-[2-[3-chloro-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine;[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;methane.

What is the SMILES notation for 5-bromo-3-[1-[2-[3-chloro-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine;[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;methane?

The canonical SMILES for 5-bromo-3-[1-[2-[3-chloro-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine;[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;methane is C.C.CCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])cn1.CCn1cc(Cc2cc(Cl)nn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])cn1.

What is the InChIKey of 5-bromo-3-[1-[2-[3-chloro-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine;[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;methane?

The InChIKey is WBXPSSFFYJIROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClFN6O4.C22H19BrClFN6O3.2CH4/c1-3-29-11-13(9-27-29)21(32)18-8-20(24)28-30(18)17-5-4-15(25)7-16(17)12(2)35-19-6-14(23)10-26-22(19)31(33)34;1-3-29-12-14(10-27-29)6-17-9-21(24)28-30(17)19-5-4-16(25)8-18(19)13(2)34-20-7-15(23)11-26-22(20)31(32)33;;/h4-12H,3H2,1-2H3;4-5,7-13H,3,6H2,1-2H3;2*1H4.

What are the key properties of 5-bromo-3-[1-[2-[3-chloro-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine;[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;methane?

5-bromo-3-[1-[2-[3-chloro-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine;[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;methane has a molecular weight of 1145.64 g/mol, XLogP of 12.27, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[1-[2-[3-chloro-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine;[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;methane is sourced from PubChem (CID 165087124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).