(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol

C21H16Br2F2N6O4 — CID 164718595

About (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol

(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol (PubChem CID 164718595) has the molecular formula C21H16Br2F2N6O4 and a molecular weight of 614.20 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol.

Molecular Properties

• Compound Name: (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol
• PubChem CID: 164718595
• Molecular Formula: C21H16Br2F2N6O4
• Molecular Weight: 614.20 g/mol
• Exact Mass: 611.96
• IUPAC Name: (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol
• SMILES: CCn1ncc(C(O)c2c(F)cnn2-c2ccc(F)cc2COc2cc(Br)cnc2[N+](=O)[O-])c1Br
• InChI: InChI=1S/C21H16Br2F2N6O4/c1-2-29-20(23)14(8-27-29)19(32)18-15(25)9-28-30(18)16-4-3-13(24)5-11(16)10-35-17-6-12(22)7-26-21(17)31(33)34/h3-9,19,32H,2,10H2,1H3
• InChIKey: RWZIXZGNJXGZEE-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 121.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.20
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-1-ethylpyrazol-4-yl)-[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol?

The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol (CID 164718595) is (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol.

What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol?

The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol is CCn1ncc(C(O)c2c(F)cnn2-c2ccc(F)cc2COc2cc(Br)cnc2[N+](=O)[O-])c1Br.

What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol?

The InChIKey is RWZIXZGNJXGZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2F2N6O4/c1-2-29-20(23)14(8-27-29)19(32)18-15(25)9-28-30(18)16-4-3-13(24)5-11(16)10-35-17-6-12(22)7-26-21(17)31(33)34/h3-9,19,32H,2,10H2,1H3.

What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol?

(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol has a molecular weight of 614.20 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol is sourced from PubChem (CID 164718595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).