3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine

C10H18BrN3S — CID 66228831

IUPAC3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine
SMILESCc1nn(C)c(CSC(C)CCN)c1Br
InChIInChI=1S/C10H18BrN3S/c1-7(4-5-12)15-6-9-10(11)8(2)13-14(9)3/h7H,4-6,12H2,1-3H3
InChIKeyLZVZMLNJXWCPGW-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.46
Rot. Bonds5

About 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine

3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine (PubChem CID 66228831) has the molecular formula C10H18BrN3S and a molecular weight of 292.25 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine
PubChem CID66228831
Molecular FormulaC10H18BrN3S
Molecular Weight292.25 g/mol
Exact Mass291.04
IUPAC Name3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine
SMILESCc1nn(C)c(CSC(C)CCN)c1Br
InChIInChI=1S/C10H18BrN3S/c1-7(4-5-12)15-6-9-10(11)8(2)13-14(9)3/h7H,4-6,12H2,1-3H3
InChIKeyLZVZMLNJXWCPGW-UHFFFAOYSA-N
XLogP2.46
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine?
The IUPAC name of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine (CID 66228831) is 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine is Cc1nn(C)c(CSC(C)CCN)c1Br.
What is the InChIKey of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine?
The InChIKey is LZVZMLNJXWCPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN3S/c1-7(4-5-12)15-6-9-10(11)8(2)13-14(9)3/h7H,4-6,12H2,1-3H3.
What are the key properties of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine?
3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine has a molecular weight of 292.25 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine is sourced from PubChem (CID 66228831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).