magnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;chloride

C38H39ClF2MgN6O2 — CID 159396221

IUPACmagnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;chloride
SMILESCCC(O)c1cc(-c2ccccn2)nn1CCc1ccc(F)cc1.O=Cc1cc(-c2ccccn2)nn1CCc1ccc(F)cc1.[CH2-]C.[Cl-].[Mg+2]
InChIInChI=1S/C19H20FN3O.C17H14FN3O.C2H5.ClH.Mg/c1-2-19(24)18-13-17(16-5-3-4-11-21-16)22-23(18)12-10-14-6-8-15(20)9-7-14;18-14-6-4-13(5-7-14)8-10-21-15(12-22)11-17(20-21)16-3-1-2-9-19-16;1-2;;/h3-9,11,13,19,24H,2,10,12H2,1H3;1-7,9,11-12H,8,10H2;1H2,2H3;1H;/q;;-1;;+2/p-1
InChIKeyCCJXNVFJJMGALO-UHFFFAOYSA-M
MW709.52 g/mol
LogP4.37
Rot. Bonds11

About magnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;chloride

magnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;chloride (PubChem CID 159396221) has the molecular formula C38H39ClF2MgN6O2 and a molecular weight of 709.52 g/mol. Its IUPAC name is magnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;chloride.

Molecular Properties

Compound Namemagnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;chloride
PubChem CID159396221
Molecular FormulaC38H39ClF2MgN6O2
Molecular Weight709.52 g/mol
Exact Mass708.26
IUPAC Namemagnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;chloride
SMILESCCC(O)c1cc(-c2ccccn2)nn1CCc1ccc(F)cc1.O=Cc1cc(-c2ccccn2)nn1CCc1ccc(F)cc1.[CH2-]C.[Cl-].[Mg+2]
InChIInChI=1S/C19H20FN3O.C17H14FN3O.C2H5.ClH.Mg/c1-2-19(24)18-13-17(16-5-3-4-11-21-16)22-23(18)12-10-14-6-8-15(20)9-7-14;18-14-6-4-13(5-7-14)8-10-21-15(12-22)11-17(20-21)16-3-1-2-9-19-16;1-2;;/h3-9,11,13,19,24H,2,10,12H2,1H3;1-7,9,11-12H,8,10H2;1H2,2H3;1H;/q;;-1;;+2/p-1
InChIKeyCCJXNVFJJMGALO-UHFFFAOYSA-M
XLogP4.37
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-Fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid
CID 68229977
1-[2-(4-Fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid
CID 68230053
4-Ethyl-3-(5-fluoro-2-pyridinyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid
CID 168867926
4-Ethyl-3-(5-fluoro-2-pyridinyl)-1-(1,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid
CID 175449075
1-Methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-2-pyridinyl]ethanol
CID 177050303
6-(1-Ethylindazol-3-yl)pyridine-2-carbaldehyde;[6-(1-ethylindazol-3-yl)-2-pyridinyl]methanol
CID 53756641
Ethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorophenyl)ethylhydrazine;methane
CID 157253526
Ethanol;ethyl 1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylate;ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;2-(4-fluorocyclohexa-1,3,5-trien-1-yl)ethylhydrazine
CID 157785747
Lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;hydroxide
CID 158088781
6-[(S)-hydroxy(phenyl)methyl]-N-methyl-4-[2-(1-methylpyrazol-4-yl)acetyl]pyridine-2-carboxamide;6-[(R)-hydroxy(phenyl)methyl]-N-methyl-4-[2-(1-methylpyrazol-4-yl)acetyl]pyridine-2-carboxamide
CID 158377522
Cyclohexane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone;methane
CID 158460098
Lithium;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;methane;hydroxide
CID 158726103

Frequently Asked Questions

What is the IUPAC name of magnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;chloride?
The IUPAC name of magnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;chloride (CID 159396221) is magnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;chloride.
What is the SMILES notation for magnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;chloride?
The canonical SMILES for magnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;chloride is CCC(O)c1cc(-c2ccccn2)nn1CCc1ccc(F)cc1.O=Cc1cc(-c2ccccn2)nn1CCc1ccc(F)cc1.[CH2-]C.[Cl-].[Mg+2].
What is the InChIKey of magnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;chloride?
The InChIKey is CCJXNVFJJMGALO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20FN3O.C17H14FN3O.C2H5.ClH.Mg/c1-2-19(24)18-13-17(16-5-3-4-11-21-16)22-23(18)12-10-14-6-8-15(20)9-7-14;18-14-6-4-13(5-7-14)8-10-21-15(12-22)11-17(20-21)16-3-1-2-9-19-16;1-2;;/h3-9,11,13,19,24H,2,10,12H2,1H3;1-7,9,11-12H,8,10H2;1H2,2H3;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;chloride?
magnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;chloride has a molecular weight of 709.52 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;chloride is sourced from PubChem (CID 159396221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).