4-bromo-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole

C13H23BrN2S — CID 107754260

IUPAC4-bromo-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole
SMILESCCc1nn(CC)c(CSC(C)C(C)C)c1Br
InChIInChI=1S/C13H23BrN2S/c1-6-11-13(14)12(16(7-2)15-11)8-17-10(5)9(3)4/h9-10H,6-8H2,1-5H3
InChIKeyKBXBBXURFMTRAA-UHFFFAOYSA-N
MW319.31 g/mol
LogP4.51
Rot. Bonds6

About 4-bromo-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole

4-bromo-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole (PubChem CID 107754260) has the molecular formula C13H23BrN2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 4-bromo-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole
PubChem CID107754260
Molecular FormulaC13H23BrN2S
Molecular Weight319.31 g/mol
Exact Mass318.08
IUPAC Name4-bromo-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole
SMILESCCc1nn(CC)c(CSC(C)C(C)C)c1Br
InChIInChI=1S/C13H23BrN2S/c1-6-11-13(14)12(16(7-2)15-11)8-17-10(5)9(3)4/h9-10H,6-8H2,1-5H3
InChIKeyKBXBBXURFMTRAA-UHFFFAOYSA-N
XLogP4.51
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol
CID 66102925
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-methyl-1-methylsulfanylpropan-2-amine
CID 112663836
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 115383304
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83142524
4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole
CID 79448216
4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole
CID 66033443
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline
CID 79528676
4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole
CID 66276780
4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one
CID 116555845
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol
CID 103459826
[1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-4-methylpentan-2-yl]hydrazine
CID 105272187
N-[[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66024898

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole?
The IUPAC name of 4-bromo-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole (CID 107754260) is 4-bromo-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole.
What is the SMILES notation for 4-bromo-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole?
The canonical SMILES for 4-bromo-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole is CCc1nn(CC)c(CSC(C)C(C)C)c1Br.
What is the InChIKey of 4-bromo-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole?
The InChIKey is KBXBBXURFMTRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2S/c1-6-11-13(14)12(16(7-2)15-11)8-17-10(5)9(3)4/h9-10H,6-8H2,1-5H3.
What are the key properties of 4-bromo-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole?
4-bromo-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole has a molecular weight of 319.31 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole is sourced from PubChem (CID 107754260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).