1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine

C10H18BrN3O2S — CID 81194138

IUPAC1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine
SMILESCCC(N)CS(=O)(=O)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C10H18BrN3O2S/c1-4-8(12)5-17(15,16)6-9-10(11)7(2)13-14(9)3/h8H,4-6,12H2,1-3H3
InChIKeyYZDBUXIBSDUOOY-UHFFFAOYSA-N
MW324.24 g/mol
LogP1.14
Rot. Bonds5

About 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine (PubChem CID 81194138) has the molecular formula C10H18BrN3O2S and a molecular weight of 324.24 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine
PubChem CID81194138
Molecular FormulaC10H18BrN3O2S
Molecular Weight324.24 g/mol
Exact Mass323.03
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine
SMILESCCC(N)CS(=O)(=O)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C10H18BrN3O2S/c1-4-8(12)5-17(15,16)6-9-10(11)7(2)13-14(9)3/h8H,4-6,12H2,1-3H3
InChIKeyYZDBUXIBSDUOOY-UHFFFAOYSA-N
XLogP1.14
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine
CID 81194141
4-bromo-5-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole
CID 66049822
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbutan-1-ol
CID 66058119
1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976270
1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine
CID 81194770
3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine
CID 66228831
4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole
CID 66050936
4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one
CID 116598997
7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one
CID 116578251
(1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one
CID 104891130
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine
CID 105000232
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine
CID 105161042

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine (CID 81194138) is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine is CCC(N)CS(=O)(=O)Cc1c(Br)c(C)nn1C.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine?
The InChIKey is YZDBUXIBSDUOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN3O2S/c1-4-8(12)5-17(15,16)6-9-10(11)7(2)13-14(9)3/h8H,4-6,12H2,1-3H3.
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine?
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine has a molecular weight of 324.24 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine is sourced from PubChem (CID 81194138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).