1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate

C42H48BrN6O9+ — CID 162132387

IUPAC1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)n[nH]1.COCCBr.COCCn1nc(C(=O)OC)cc1-c1ccccc1.[CH2+]OCCn1nc(-c2ccccc2)cc1C(=O)OC
InChIInChI=1S/C14H16N2O3.C14H15N2O3.C11H10N2O2.C3H7BrO/c1-18-9-8-16-13(11-6-4-3-5-7-11)10-12(15-16)14(17)19-2;1-18-9-8-16-13(14(17)19-2)10-12(15-16)11-6-4-3-5-7-11;1-15-11(14)10-7-9(12-13-10)8-5-3-2-4-6-8;1-5-3-2-4/h3-7,10H,8-9H2,1-2H3;3-7,10H,1,8-9H2,2H3;2-7H,1H3,(H,12,13);2-3H2,1H3/q;+1;;
InChIKeyZIVHIEVEFRHKCX-UHFFFAOYSA-N
MW860.78 g/mol
LogP7.02
Rot. Bonds14

About 1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate

1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 162132387) has the molecular formula C42H48BrN6O9+ and a molecular weight of 860.78 g/mol. Its IUPAC name is 1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate
PubChem CID162132387
Molecular FormulaC42H48BrN6O9+
Molecular Weight860.78 g/mol
Exact Mass859.27
IUPAC Name1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)n[nH]1.COCCBr.COCCn1nc(C(=O)OC)cc1-c1ccccc1.[CH2+]OCCn1nc(-c2ccccc2)cc1C(=O)OC
InChIInChI=1S/C14H16N2O3.C14H15N2O3.C11H10N2O2.C3H7BrO/c1-18-9-8-16-13(11-6-4-3-5-7-11)10-12(15-16)14(17)19-2;1-18-9-8-16-13(14(17)19-2)10-12(15-16)11-6-4-3-5-7-11;1-15-11(14)10-7-9(12-13-10)8-5-3-2-4-6-8;1-5-3-2-4/h3-7,10H,8-9H2,1-2H3;3-7,10H,1,8-9H2,2H3;2-7H,1H3,(H,12,13);2-3H2,1H3/q;+1;;
InChIKeyZIVHIEVEFRHKCX-UHFFFAOYSA-N
XLogP7.02
TPSA170.91 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.78
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
ethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid
CID 175870414
ethyl 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid
CID 175870429
ethyl 1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate;ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylate
CID 175889472
ethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate
CID 68654735
Ethyl 2-(2-ethoxy-2-oxoethyl)-7-trityl-4,5,6,8-tetrahydropyrazolo[3,4-e]indazole-3-carboxylate
CID 69897046
Ethyl 1-(2-ethoxy-2-oxoethyl)-7-trityl-4,5,6,8-tetrahydropyrazolo[5,4-e]indazole-3-carboxylate
CID 69898873
Ethyl 1-(3-oxo-2-phenylprop-2-enyl)-3-phenylpyrazole-5-carboxylate
CID 141236166
dicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate
CID 157351598
potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide
CID 157394827
dicesium;3-(bromomethyl)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate
CID 157435187
Ethyl 3-(3-bromophenyl)-1-methylpyrazole-5-carboxylate;ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate
CID 157766206

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of 1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate (CID 162132387) is 1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for 1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for 1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate is COC(=O)c1cc(-c2ccccc2)n[nH]1.COCCBr.COCCn1nc(C(=O)OC)cc1-c1ccccc1.[CH2+]OCCn1nc(-c2ccccc2)cc1C(=O)OC.
What is the InChIKey of 1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is ZIVHIEVEFRHKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3.C14H15N2O3.C11H10N2O2.C3H7BrO/c1-18-9-8-16-13(11-6-4-3-5-7-11)10-12(15-16)14(17)19-2;1-18-9-8-16-13(14(17)19-2)10-12(15-16)11-6-4-3-5-7-11;1-15-11(14)10-7-9(12-13-10)8-5-3-2-4-6-8;1-5-3-2-4/h3-7,10H,8-9H2,1-2H3;3-7,10H,1,8-9H2,2H3;2-7H,1H3,(H,12,13);2-3H2,1H3/q;+1;;.
What are the key properties of 1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate?
1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 860.78 g/mol, XLogP of 7.02, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 162132387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).