2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate

C12H12BrN3O3 — CID 71969412

IUPAC2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCCOc2cncc(Br)c2)cn1
InChIInChI=1S/C12H12BrN3O3/c1-16-8-9(5-15-16)12(17)19-3-2-18-11-4-10(13)6-14-7-11/h4-8H,2-3H2,1H3
InChIKeyMZEAYDJVGYDEFB-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.81
Rot. Bonds5

About 2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate

2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate (PubChem CID 71969412) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate
PubChem CID71969412
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCCOc2cncc(Br)c2)cn1
InChIInChI=1S/C12H12BrN3O3/c1-16-8-9(5-15-16)12(17)19-3-2-18-11-4-10(13)6-14-7-11/h4-8H,2-3H2,1H3
InChIKeyMZEAYDJVGYDEFB-UHFFFAOYSA-N
XLogP1.81
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.81
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

2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate
CID 55426024
3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate
CID 55425736
4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid
CID 65248045
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759
2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate
CID 75512837
3-bromo-5-[(1-methyltriazol-4-yl)methoxy]pyridine
CID 107043116
3-bromo-5-[2-(2-fluoroethoxy)ethoxy]pyridine
CID 118262747
ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate
CID 171595459
2-[(5-bromo-3-pyridinyl)oxy]ethoxy-iodophosphane
CID 144666714
2-(3-bromophenoxy)ethyl 5,6-dichloropyridine-3-carboxylate
CID 55314897
1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone
CID 62728540
2-[(5-carbamoyl-3-pyridinyl)oxy]ethyl acetate
CID 19758669

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate (CID 71969412) is 2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OCCOc2cncc(Br)c2)cn1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate?
The InChIKey is MZEAYDJVGYDEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-16-8-9(5-15-16)12(17)19-3-2-18-11-4-10(13)6-14-7-11/h4-8H,2-3H2,1H3.
What are the key properties of 2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate?
2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate has a molecular weight of 326.15 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 71969412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).