magnesium;carbanide;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate;bromide

C15H23BrCl2MgN4O3 — CID 159039640

IUPACmagnesium;carbanide;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate;bromide
SMILESCCOC(=O)c1n[nH]c(C)c1Cl.Cc1[nH]nc(C(C)(C)O)c1Cl.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C7H9ClN2O2.C7H11ClN2O.CH3.BrH.Mg/c1-3-12-7(11)6-5(8)4(2)9-10-6;1-4-5(8)6(10-9-4)7(2,3)11;;;/h3H2,1-2H3,(H,9,10);11H,1-3H3,(H,9,10);1H3;1H;/q;;-1;;+2/p-1
InChIKeyAEXLHOUPYQXTMO-UHFFFAOYSA-M
MW482.49 g/mol
LogP0.22
Rot. Bonds3

About magnesium;carbanide;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate;bromide

magnesium;carbanide;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate;bromide (PubChem CID 159039640) has the molecular formula C15H23BrCl2MgN4O3 and a molecular weight of 482.49 g/mol. Its IUPAC name is magnesium;carbanide;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate;bromide.

Molecular Properties

Compound Namemagnesium;carbanide;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate;bromide
PubChem CID159039640
Molecular FormulaC15H23BrCl2MgN4O3
Molecular Weight482.49 g/mol
Exact Mass480.02
IUPAC Namemagnesium;carbanide;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate;bromide
SMILESCCOC(=O)c1n[nH]c(C)c1Cl.Cc1[nH]nc(C(C)(C)O)c1Cl.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C7H9ClN2O2.C7H11ClN2O.CH3.BrH.Mg/c1-3-12-7(11)6-5(8)4(2)9-10-6;1-4-5(8)6(10-9-4)7(2,3)11;;;/h3H2,1-2H3,(H,9,10);11H,1-3H3,(H,9,10);1H3;1H;/q;;-1;;+2/p-1
InChIKeyAEXLHOUPYQXTMO-UHFFFAOYSA-M
XLogP0.22
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
CID 145047369
ethyl 5-methyl-3-(2-sulfamoylpropan-2-yl)-1H-pyrazole-4-carboxylate
CID 70426989
ethyl 5-chloro-2H-triazole-4-carboxylate
CID 6405202
butanamide;4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid
CID 158226280
ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate
CID 156825900
diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane
CID 145166855
ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate
CID 75525002
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 71308089
ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 122442696
ethyl 4-[(E)-2-chloroprop-1-enyl]-5-ethenyl-1H-pyrazole-3-carboxylate
CID 134341541
ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate
CID 103111260
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate;bromide?
The IUPAC name of magnesium;carbanide;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate;bromide (CID 159039640) is magnesium;carbanide;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate;bromide.
What is the SMILES notation for magnesium;carbanide;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate;bromide?
The canonical SMILES for magnesium;carbanide;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate;bromide is CCOC(=O)c1n[nH]c(C)c1Cl.Cc1[nH]nc(C(C)(C)O)c1Cl.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;carbanide;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate;bromide?
The InChIKey is AEXLHOUPYQXTMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9ClN2O2.C7H11ClN2O.CH3.BrH.Mg/c1-3-12-7(11)6-5(8)4(2)9-10-6;1-4-5(8)6(10-9-4)7(2,3)11;;;/h3H2,1-2H3,(H,9,10);11H,1-3H3,(H,9,10);1H3;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;carbanide;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate;bromide?
magnesium;carbanide;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate;bromide has a molecular weight of 482.49 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;carbanide;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate;bromide is sourced from PubChem (CID 159039640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).