2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

C19H18BrN3O3 — CID 55644722

IUPAC2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCCOc3cccc(Br)c3)cn2)n1
InChIInChI=1S/C19H18BrN3O3/c1-13-10-14(2)23(22-13)18-7-6-15(12-21-18)19(24)26-9-8-25-17-5-3-4-16(20)11-17/h3-7,10-12H,8-9H2,1-2H3
InChIKeyIFUIAXKNMHOINU-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.88
Rot. Bonds6

About 2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (PubChem CID 55644722) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
PubChem CID55644722
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCCOc3cccc(Br)c3)cn2)n1
InChIInChI=1S/C19H18BrN3O3/c1-13-10-14(2)23(22-13)18-7-6-15(12-21-18)19(24)26-9-8-25-17-5-3-4-16(20)11-17/h3-7,10-12H,8-9H2,1-2H3
InChIKeyIFUIAXKNMHOINU-UHFFFAOYSA-N
XLogP3.88
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55703799
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46428165
2-(3-bromophenoxy)ethyl 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449633
(3-chlorophenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46428242
2-(3-bromophenoxy)ethyl 5,6-dichloropyridine-3-carboxylate
CID 55314897
(2-fluorophenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644962
(4-methoxycarbonylphenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704944
[2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704701
1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55645662
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644915
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55645010
2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate
CID 18080462

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (CID 55644722) is 2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is Cc1cc(C)n(-c2ccc(C(=O)OCCOc3cccc(Br)c3)cn2)n1.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The InChIKey is IFUIAXKNMHOINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-13-10-14(2)23(22-13)18-7-6-15(12-21-18)19(24)26-9-8-25-17-5-3-4-16(20)11-17/h3-7,10-12H,8-9H2,1-2H3.
What are the key properties of 2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate has a molecular weight of 416.28 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 55644722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).