4-(3-bromo-2,2-dimethylpropoxy)-1-ethylpyrazole

C10H17BrN2O — CID 116800878

IUPAC4-(3-bromo-2,2-dimethylpropoxy)-1-ethylpyrazole
SMILESCCn1cc(OCC(C)(C)CBr)cn1
InChIInChI=1S/C10H17BrN2O/c1-4-13-6-9(5-12-13)14-8-10(2,3)7-11/h5-6H,4,7-8H2,1-3H3
InChIKeyIPKNVQCSQALXJL-UHFFFAOYSA-N
MW261.16 g/mol
LogP2.70
Rot. Bonds5

About 4-(3-bromo-2,2-dimethylpropoxy)-1-ethylpyrazole

4-(3-bromo-2,2-dimethylpropoxy)-1-ethylpyrazole (PubChem CID 116800878) has the molecular formula C10H17BrN2O and a molecular weight of 261.16 g/mol. Its IUPAC name is 4-(3-bromo-2,2-dimethylpropoxy)-1-ethylpyrazole.

Molecular Properties

Compound Name4-(3-bromo-2,2-dimethylpropoxy)-1-ethylpyrazole
PubChem CID116800878
Molecular FormulaC10H17BrN2O
Molecular Weight261.16 g/mol
Exact Mass260.05
IUPAC Name4-(3-bromo-2,2-dimethylpropoxy)-1-ethylpyrazole
SMILESCCn1cc(OCC(C)(C)CBr)cn1
InChIInChI=1S/C10H17BrN2O/c1-4-13-6-9(5-12-13)14-8-10(2,3)7-11/h5-6H,4,7-8H2,1-3H3
InChIKeyIPKNVQCSQALXJL-UHFFFAOYSA-N
XLogP2.70
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-[(2-methylpropan-2-yl)oxy]pyrazole
CID 117229710
2,2-dimethyl-3-(1-propylpyrazol-4-yl)oxypropan-1-amine
CID 116803544
4-(1-ethylpyrazol-4-yl)oxy-2-methylbutan-2-ol
CID 116802475
1-ethyl-4-[(1-ethylpyrazol-4-yl)methoxy]pyrazole
CID 116804612
1-ethyl-4-hexoxypyrazole
CID 116804751
1-ethyl-4-(3-ethylsulfonylpropoxy)pyrazole
CID 116804432
2,2-dimethyl-N-propan-2-yl-3-(1-propylpyrazol-4-yl)oxypropan-1-amine
CID 116803505
1-ethyl-4-(2-methylbutoxy)pyrazole
CID 116804469
4-(1-ethylpyrazol-4-yl)oxybutan-1-amine
CID 116800659
N-tert-butyl-2-(1-ethylpyrazol-4-yl)oxyacetamide
CID 116804669
4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole
CID 116800892
4-[(2-bromophenyl)methoxy]-1-ethylpyrazole
CID 116804675

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,2-dimethylpropoxy)-1-ethylpyrazole?
The IUPAC name of 4-(3-bromo-2,2-dimethylpropoxy)-1-ethylpyrazole (CID 116800878) is 4-(3-bromo-2,2-dimethylpropoxy)-1-ethylpyrazole.
What is the SMILES notation for 4-(3-bromo-2,2-dimethylpropoxy)-1-ethylpyrazole?
The canonical SMILES for 4-(3-bromo-2,2-dimethylpropoxy)-1-ethylpyrazole is CCn1cc(OCC(C)(C)CBr)cn1.
What is the InChIKey of 4-(3-bromo-2,2-dimethylpropoxy)-1-ethylpyrazole?
The InChIKey is IPKNVQCSQALXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2O/c1-4-13-6-9(5-12-13)14-8-10(2,3)7-11/h5-6H,4,7-8H2,1-3H3.
What are the key properties of 4-(3-bromo-2,2-dimethylpropoxy)-1-ethylpyrazole?
4-(3-bromo-2,2-dimethylpropoxy)-1-ethylpyrazole has a molecular weight of 261.16 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,2-dimethylpropoxy)-1-ethylpyrazole is sourced from PubChem (CID 116800878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).