magnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide

C34H31BrF2MgN10O2 — CID 164994047

IUPACmagnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide
SMILESCC(O)c1cc(F)ccc1-c1c(Cn2cnc(C#N)c2)cnn1C.Cn1ncc(Cn2cnc(C#N)c2)c1-c1ccc(F)cc1C=O.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C17H16FN5O.C16H12FN5O.CH3.BrH.Mg/c1-11(24)16-5-13(18)3-4-15(16)17-12(7-21-22(17)2)8-23-9-14(6-19)20-10-23;1-21-16(15-3-2-13(17)4-11(15)9-23)12(6-20-21)7-22-8-14(5-18)19-10-22;;;/h3-5,7,9-11,24H,8H2,1-2H3;2-4,6,8-10H,7H2,1H3;1H3;1H;/q;;-1;;+2/p-1
InChIKeyGTPKEHDLQPUKRR-UHFFFAOYSA-M
MW753.90 g/mol
LogP1.62
Rot. Bonds8

About magnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide

magnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide (PubChem CID 164994047) has the molecular formula C34H31BrF2MgN10O2 and a molecular weight of 753.90 g/mol. Its IUPAC name is magnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide.

Molecular Properties

Compound Namemagnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide
PubChem CID164994047
Molecular FormulaC34H31BrF2MgN10O2
Molecular Weight753.90 g/mol
Exact Mass752.16
IUPAC Namemagnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide
SMILESCC(O)c1cc(F)ccc1-c1c(Cn2cnc(C#N)c2)cnn1C.Cn1ncc(Cn2cnc(C#N)c2)c1-c1ccc(F)cc1C=O.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C17H16FN5O.C16H12FN5O.CH3.BrH.Mg/c1-11(24)16-5-13(18)3-4-15(16)17-12(7-21-22(17)2)8-23-9-14(6-19)20-10-23;1-21-16(15-3-2-13(17)4-11(15)9-23)12(6-20-21)7-22-8-14(5-18)19-10-22;;;/h3-5,7,9-11,24H,8H2,1-2H3;2-4,6,8-10H,7H2,1H3;1H3;1H;/q;;-1;;+2/p-1
InChIKeyGTPKEHDLQPUKRR-UHFFFAOYSA-M
XLogP1.62
TPSA156.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.90
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze magnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide with MolForge

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Related Compounds

1-[[5-[4-Fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile
CID 164719273
2-[1-(Hydroxymethyl)-5-(4-imidazol-1-ylphenyl)pyrazol-3-yl]benzoic acid
CID 134462794
2-[3-(4-Imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid
CID 158850999
1-[2-[5-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone
CID 164971474
1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile
CID 164999639
1-[2-[1-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-yl]-5-fluorophenyl]ethanol;1-[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-yl]-5-fluorophenyl]ethanone
CID 165001602
1-[[2-(2-Acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile
CID 165017109
Magnesium;2-[1-[[5-bromo-1-(2-fluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde;1-[2-[1-[[5-bromo-1-(2-fluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;carbanide;bromide
CID 165036900
2-[1-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]methanol
CID 165052263
1-[[2-(2-Acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methyl]imidazole-4-carbonitrile
CID 165056383
Magnesium;2-[1-[[5-bromo-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde;1-[2-[1-[[5-bromo-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;carbanide;bromide
CID 165064042
Magnesium;2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde;1-[2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;carbanide;bromide
CID 165071079

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide?
The IUPAC name of magnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide (CID 164994047) is magnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide.
What is the SMILES notation for magnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide?
The canonical SMILES for magnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide is CC(O)c1cc(F)ccc1-c1c(Cn2cnc(C#N)c2)cnn1C.Cn1ncc(Cn2cnc(C#N)c2)c1-c1ccc(F)cc1C=O.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide?
The InChIKey is GTPKEHDLQPUKRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16FN5O.C16H12FN5O.CH3.BrH.Mg/c1-11(24)16-5-13(18)3-4-15(16)17-12(7-21-22(17)2)8-23-9-14(6-19)20-10-23;1-21-16(15-3-2-13(17)4-11(15)9-23)12(6-20-21)7-22-8-14(5-18)19-10-22;;;/h3-5,7,9-11,24H,8H2,1-2H3;2-4,6,8-10H,7H2,1H3;1H3;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide?
magnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide has a molecular weight of 753.90 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide is sourced from PubChem (CID 164994047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).