5-bromo-3-[[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine

C24H20BrF3N6O3 — CID 164718568

About 5-bromo-3-[[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine

5-bromo-3-[[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine (PubChem CID 164718568) has the molecular formula C24H20BrF3N6O3 and a molecular weight of 577.36 g/mol. Its IUPAC name is 5-bromo-3-[[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine.

Molecular Properties

• Compound Name: 5-bromo-3-[[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine
• PubChem CID: 164718568
• Molecular Formula: C24H20BrF3N6O3
• Molecular Weight: 577.36 g/mol
• Exact Mass: 576.07
• IUPAC Name: 5-bromo-3-[[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine
• SMILES: O=[N+]([O-])c1ncc(Br)cc1OCc1cc(F)ccc1-n1nc(C(F)F)cc1Cc1cnn(CC2CC2)c1
• InChI: InChI=1S/C24H20BrF3N6O3/c25-17-7-22(24(29-10-17)34(35)36)37-13-16-6-18(26)3-4-21(16)33-19(8-20(31-33)23(27)28)5-15-9-30-32(12-15)11-14-1-2-14/h3-4,6-10,12,14,23H,1-2,5,11,13H2
• InChIKey: VLUOPXWTKNFYPU-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 100.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.36
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine?

The IUPAC name of 5-bromo-3-[[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine (CID 164718568) is 5-bromo-3-[[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine.

What is the SMILES notation for 5-bromo-3-[[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine?

The canonical SMILES for 5-bromo-3-[[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine is O=[N+]([O-])c1ncc(Br)cc1OCc1cc(F)ccc1-n1nc(C(F)F)cc1Cc1cnn(CC2CC2)c1.

What is the InChIKey of 5-bromo-3-[[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine?

The InChIKey is VLUOPXWTKNFYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF3N6O3/c25-17-7-22(24(29-10-17)34(35)36)37-13-16-6-18(26)3-4-21(16)33-19(8-20(31-33)23(27)28)5-15-9-30-32(12-15)11-14-1-2-14/h3-4,6-10,12,14,23H,1-2,5,11,13H2.

What are the key properties of 5-bromo-3-[[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine?

5-bromo-3-[[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine has a molecular weight of 577.36 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine is sourced from PubChem (CID 164718568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).