4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole

C15H27BrN2O3 — CID 104565657

IUPAC4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
SMILESCCCCOCCOCCOCCn1nc(C)c(Br)c1C
InChIInChI=1S/C15H27BrN2O3/c1-4-5-7-19-9-11-21-12-10-20-8-6-18-14(3)15(16)13(2)17-18/h4-12H2,1-3H3
InChIKeyYABSUNUCTXXIFE-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.11
Rot. Bonds12

About 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole

4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole (PubChem CID 104565657) has the molecular formula C15H27BrN2O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
PubChem CID104565657
Molecular FormulaC15H27BrN2O3
Molecular Weight363.30 g/mol
Exact Mass362.12
IUPAC Name4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
SMILESCCCCOCCOCCOCCn1nc(C)c(Br)c1C
InChIInChI=1S/C15H27BrN2O3/c1-4-5-7-19-9-11-21-12-10-20-8-6-18-14(3)15(16)13(2)17-18/h4-12H2,1-3H3
InChIKeyYABSUNUCTXXIFE-UHFFFAOYSA-N
XLogP3.11
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-decyl-3,5-dimethylpyrazole
CID 63428341
[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]methanol
CID 61483803
N-[[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 61483845
2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 54956296
N-[[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 61483888
N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine
CID 62566583
1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 62730460
1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 62731733
4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole
CID 115651017
2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanamine
CID 19616349
3-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-amine;hydrochloride
CID 90486278
5-bromo-3-(2-butoxyethyl)-6-methylpyrimidin-4-one
CID 66310463

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole (CID 104565657) is 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole is CCCCOCCOCCOCCn1nc(C)c(Br)c1C.
What is the InChIKey of 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole?
The InChIKey is YABSUNUCTXXIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrN2O3/c1-4-5-7-19-9-11-21-12-10-20-8-6-18-14(3)15(16)13(2)17-18/h4-12H2,1-3H3.
What are the key properties of 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole?
4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole has a molecular weight of 363.30 g/mol, XLogP of 3.11, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 104565657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).