4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole

C12H21BrN2S — CID 107754288

IUPAC4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole
SMILESCCC(C)CSCc1c(Br)c(C)nn1CC
InChIInChI=1S/C12H21BrN2S/c1-5-9(3)7-16-8-11-12(13)10(4)14-15(11)6-2/h9H,5-8H2,1-4H3
InChIKeyQWKZMQCQLPCUFD-UHFFFAOYSA-N
MW305.29 g/mol
LogP4.25
Rot. Bonds6

About 4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole

4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole (PubChem CID 107754288) has the molecular formula C12H21BrN2S and a molecular weight of 305.29 g/mol. Its IUPAC name is 4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole
PubChem CID107754288
Molecular FormulaC12H21BrN2S
Molecular Weight305.29 g/mol
Exact Mass304.06
IUPAC Name4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole
SMILESCCC(C)CSCc1c(Br)c(C)nn1CC
InChIInChI=1S/C12H21BrN2S/c1-5-9(3)7-16-8-11-12(13)10(4)14-15(11)6-2/h9H,5-8H2,1-4H3
InChIKeyQWKZMQCQLPCUFD-UHFFFAOYSA-N
XLogP4.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole?
The IUPAC name of 4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole (CID 107754288) is 4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole?
The canonical SMILES for 4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole is CCC(C)CSCc1c(Br)c(C)nn1CC.
What is the InChIKey of 4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole?
The InChIKey is QWKZMQCQLPCUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2S/c1-5-9(3)7-16-8-11-12(13)10(4)14-15(11)6-2/h9H,5-8H2,1-4H3.
What are the key properties of 4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole?
4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole has a molecular weight of 305.29 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole is sourced from PubChem (CID 107754288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).