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

C42H49BrN6O9 — CID 159540019

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(-c2ccccc2)cc1C(=O)OC.COCCn1nc(C(=O)OC)cc1-c1ccccc1
InChIInChI=1S/2C14H16N2O3.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/h2*3-7,10H,8-9H2,1-2H3;2-7H,1H3,(H,12,13);2-3H2,1H3
InChIKeyMEBROTIUKCZRHD-UHFFFAOYSA-N
MW861.79 g/mol
LogP6.86
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 159540019) has the molecular formula C42H49BrN6O9 and a molecular weight of 861.79 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 CID159540019
Molecular FormulaC42H49BrN6O9
Molecular Weight861.79 g/mol
Exact Mass860.27
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(-c2ccccc2)cc1C(=O)OC.COCCn1nc(C(=O)OC)cc1-c1ccccc1
InChIInChI=1S/2C14H16N2O3.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/h2*3-7,10H,8-9H2,1-2H3;2-7H,1H3,(H,12,13);2-3H2,1H3
InChIKeyMEBROTIUKCZRHD-UHFFFAOYSA-N
XLogP6.86
TPSA170.91 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.79
LogP ≤ 56.86
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'}

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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 159540019) 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(-c2ccccc2)cc1C(=O)OC.COCCn1nc(C(=O)OC)cc1-c1ccccc1.
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 MEBROTIUKCZRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16N2O3.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/h2*3-7,10H,8-9H2,1-2H3;2-7H,1H3,(H,12,13);2-3H2,1H3.
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 861.79 g/mol, XLogP of 6.86, 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 159540019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).