magnesium;carbanide;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;bromide

C34H27BrF2MgN10O4 — CID 164992240

About magnesium;carbanide;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;bromide

magnesium;carbanide;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;bromide (PubChem CID 164992240) has the molecular formula C34H27BrF2MgN10O4 and a molecular weight of 781.86 g/mol. Its IUPAC name is magnesium;carbanide;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;bromide.

Molecular Properties

• Compound Name: magnesium;carbanide;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;bromide
• PubChem CID: 164992240
• Molecular Formula: C34H27BrF2MgN10O4
• Molecular Weight: 781.86 g/mol
• Exact Mass: 780.12
• IUPAC Name: magnesium;carbanide;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;bromide
• SMILES: CC(O)c1cc(F)ccc1-n1nccc1C(=O)c1cc(C#N)n(C)n1.Cn1nc(C(=O)c2ccnn2-c2ccc(F)cc2C=O)cc1C#N.[Br-].[CH3-].[Mg+2]
• InChI: InChI=1S/C17H14FN5O2.C16H10FN5O2.CH3.BrH.Mg/c1-10(24)13-7-11(18)3-4-15(13)23-16(5-6-20-23)17(25)14-8-12(9-19)22(2)21-14;1-21-12(8-18)7-13(20-21)16(24)15-4-5-19-22(15)14-3-2-11(17)6-10(14)9-23;;;/h3-8,10,24H,1-2H3;2-7,9H,1H3;1H3;1H;/q;;-1;;+2/p-1
• InChIKey: HEOSOOBBLVQSRY-UHFFFAOYSA-M
• XLogP: 0.63
• TPSA: 190.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.86
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;bromide?

The IUPAC name of magnesium;carbanide;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;bromide (CID 164992240) is magnesium;carbanide;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;bromide.

What is the SMILES notation for magnesium;carbanide;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;bromide?

The canonical SMILES for magnesium;carbanide;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;bromide is CC(O)c1cc(F)ccc1-n1nccc1C(=O)c1cc(C#N)n(C)n1.Cn1nc(C(=O)c2ccnn2-c2ccc(F)cc2C=O)cc1C#N.[Br-].[CH3-].[Mg+2].

What is the InChIKey of magnesium;carbanide;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;bromide?

The InChIKey is HEOSOOBBLVQSRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14FN5O2.C16H10FN5O2.CH3.BrH.Mg/c1-10(24)13-7-11(18)3-4-15(13)23-16(5-6-20-23)17(25)14-8-12(9-19)22(2)21-14;1-21-12(8-18)7-13(20-21)16(24)15-4-5-19-22(15)14-3-2-11(17)6-10(14)9-23;;;/h3-8,10,24H,1-2H3;2-7,9H,1H3;1H3;1H;/q;;-1;;+2/p-1.

What are the key properties of magnesium;carbanide;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;bromide?

magnesium;carbanide;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;bromide has a molecular weight of 781.86 g/mol, XLogP of 0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;carbanide;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;bromide is sourced from PubChem (CID 164992240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).