magnesium;carbanide;2-[3-chloro-5-(1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;bromide

C34H31BrCl2F2MgN8O4 — CID 165070079

About magnesium;carbanide;2-[3-chloro-5-(1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;bromide

magnesium;carbanide;2-[3-chloro-5-(1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;bromide (PubChem CID 165070079) has the molecular formula C34H31BrCl2F2MgN8O4 and a molecular weight of 828.78 g/mol. Its IUPAC name is magnesium;carbanide;2-[3-chloro-5-(1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;bromide.

Molecular Properties

• Compound Name: magnesium;carbanide;2-[3-chloro-5-(1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;bromide
• PubChem CID: 165070079
• Molecular Formula: C34H31BrCl2F2MgN8O4
• Molecular Weight: 828.78 g/mol
• Exact Mass: 826.08
• IUPAC Name: magnesium;carbanide;2-[3-chloro-5-(1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;bromide
• SMILES: CCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2C(C)O)cn1.CCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2C=O)cn1.[Br-].[CH3-].[Mg+2]
• InChI: InChI=1S/C17H16ClFN4O2.C16H12ClFN4O2.CH3.BrH.Mg/c1-3-22-9-11(8-20-22)17(25)15-7-16(18)21-23(15)14-5-4-12(19)6-13(14)10(2)24;1-2-21-8-11(7-19-21)16(24)14-6-15(17)20-22(14)13-4-3-12(18)5-10(13)9-23;;;/h4-10,24H,3H2,1-2H3;3-9H,2H2,1H3;1H3;1H;/q;;-1;;+2/p-1
• InChIKey: UJIXYLSIPQQELL-UHFFFAOYSA-M
• XLogP: 3.16
• TPSA: 142.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.78
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;2-[3-chloro-5-(1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;bromide?

The IUPAC name of magnesium;carbanide;2-[3-chloro-5-(1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;bromide (CID 165070079) is magnesium;carbanide;2-[3-chloro-5-(1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;bromide.

What is the SMILES notation for magnesium;carbanide;2-[3-chloro-5-(1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;bromide?

The canonical SMILES for magnesium;carbanide;2-[3-chloro-5-(1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;bromide is CCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2C(C)O)cn1.CCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2C=O)cn1.[Br-].[CH3-].[Mg+2].

What is the InChIKey of magnesium;carbanide;2-[3-chloro-5-(1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;bromide?

The InChIKey is UJIXYLSIPQQELL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16ClFN4O2.C16H12ClFN4O2.CH3.BrH.Mg/c1-3-22-9-11(8-20-22)17(25)15-7-16(18)21-23(15)14-5-4-12(19)6-13(14)10(2)24;1-2-21-8-11(7-19-21)16(24)14-6-15(17)20-22(14)13-4-3-12(18)5-10(13)9-23;;;/h4-10,24H,3H2,1-2H3;3-9H,2H2,1H3;1H3;1H;/q;;-1;;+2/p-1.

What are the key properties of magnesium;carbanide;2-[3-chloro-5-(1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;bromide?

magnesium;carbanide;2-[3-chloro-5-(1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;bromide has a molecular weight of 828.78 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;carbanide;2-[3-chloro-5-(1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;bromide is sourced from PubChem (CID 165070079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).