4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole

C10H17BrN2S — CID 115651017

IUPAC4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole
SMILESCCSCCCn1nc(C)c(Br)c1C
InChIInChI=1S/C10H17BrN2S/c1-4-14-7-5-6-13-9(3)10(11)8(2)12-13/h4-7H2,1-3H3
InChIKeyXXYYEWPMEJMEAJ-UHFFFAOYSA-N
MW277.23 g/mol
LogP3.41
Rot. Bonds5

About 4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole

4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole (PubChem CID 115651017) has the molecular formula C10H17BrN2S and a molecular weight of 277.23 g/mol. Its IUPAC name is 4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole
PubChem CID115651017
Molecular FormulaC10H17BrN2S
Molecular Weight277.23 g/mol
Exact Mass276.03
IUPAC Name4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole
SMILESCCSCCCn1nc(C)c(Br)c1C
InChIInChI=1S/C10H17BrN2S/c1-4-14-7-5-6-13-9(3)10(11)8(2)12-13/h4-7H2,1-3H3
InChIKeyXXYYEWPMEJMEAJ-UHFFFAOYSA-N
XLogP3.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole
CID 130678100
4-bromo-1-decyl-3,5-dimethylpyrazole
CID 63428341
3-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-amine;hydrochloride
CID 90486278
4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole
CID 115773469
2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanamine
CID 19616349
5-(4-bromo-3,5-dimethylpyrazol-1-yl)pentanoic acid
CID 62129898
4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104565657
4-bromo-3,5-dimethyl-1-(2-pyrazol-1-ylethyl)pyrazole
CID 62129090
5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid
CID 106806652
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19561544
N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]butan-2-amine
CID 62565845
3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate
CID 4753296

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole?
The IUPAC name of 4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole (CID 115651017) is 4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole is CCSCCCn1nc(C)c(Br)c1C.
What is the InChIKey of 4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole?
The InChIKey is XXYYEWPMEJMEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2S/c1-4-14-7-5-6-13-9(3)10(11)8(2)12-13/h4-7H2,1-3H3.
What are the key properties of 4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole?
4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole has a molecular weight of 277.23 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 115651017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).