2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)-4-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone

C34H26Br2F4N8O5 — CID 165034173

About 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)-4-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone

2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)-4-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone (PubChem CID 165034173) has the molecular formula C34H26Br2F4N8O5 and a molecular weight of 862.43 g/mol. Its IUPAC name is 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)-4-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)-4-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone
• PubChem CID: 165034173
• Molecular Formula: C34H26Br2F4N8O5
• Molecular Weight: 862.43 g/mol
• Exact Mass: 860.03
• IUPAC Name: 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)-4-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone
• SMILES: CCn1ncc(C(=O)c2c(F)cnn2-c2ccc(F)cc2C2OCCO2)c1Br.CCn1ncc(C(=O)c2c(F)cnn2-c2ccc(F)cc2C=O)c1Br
• InChI: InChI=1S/C18H15BrF2N4O3.C16H11BrF2N4O2/c1-2-24-17(19)12(8-22-24)16(26)15-13(21)9-23-25(15)14-4-3-10(20)7-11(14)18-27-5-6-28-18;1-2-22-16(17)11(6-20-22)15(25)14-12(19)7-21-23(14)13-4-3-10(18)5-9(13)8-24/h3-4,7-9,18H,2,5-6H2,1H3;3-8H,2H2,1H3
• InChIKey: NCXMNUBPPXRLRV-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 140.95 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.43
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)-4-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone?

The IUPAC name of 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)-4-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone (CID 165034173) is 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)-4-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone.

What is the SMILES notation for 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)-4-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone?

The canonical SMILES for 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)-4-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone is CCn1ncc(C(=O)c2c(F)cnn2-c2ccc(F)cc2C2OCCO2)c1Br.CCn1ncc(C(=O)c2c(F)cnn2-c2ccc(F)cc2C=O)c1Br.

What is the InChIKey of 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)-4-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone?

The InChIKey is NCXMNUBPPXRLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N4O3.C16H11BrF2N4O2/c1-2-24-17(19)12(8-22-24)16(26)15-13(21)9-23-25(15)14-4-3-10(20)7-11(14)18-27-5-6-28-18;1-2-22-16(17)11(6-20-22)15(25)14-12(19)7-21-23(14)13-4-3-10(18)5-9(13)8-24/h3-4,7-9,18H,2,5-6H2,1H3;3-8H,2H2,1H3.

What are the key properties of 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)-4-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone?

2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)-4-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone has a molecular weight of 862.43 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)-4-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone is sourced from PubChem (CID 165034173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).