1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine

C14H27N3O2S — CID 106720927

IUPAC1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(CCS(=O)(=O)C(C)C)c1C
InChIInChI=1S/C14H27N3O2S/c1-6-13(15)9-14-11(4)16-17(12(14)5)7-8-20(18,19)10(2)3/h10,13H,6-9,15H2,1-5H3
InChIKeyCDGHZIZHHDGCDA-UHFFFAOYSA-N
MW301.46 g/mol
LogP1.60
Rot. Bonds7

About 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine

1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine (PubChem CID 106720927) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine
PubChem CID106720927
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Name1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(CCS(=O)(=O)C(C)C)c1C
InChIInChI=1S/C14H27N3O2S/c1-6-13(15)9-14-11(4)16-17(12(14)5)7-8-20(18,19)10(2)3/h10,13H,6-9,15H2,1-5H3
InChIKeyCDGHZIZHHDGCDA-UHFFFAOYSA-N
XLogP1.60
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine
CID 106720925
1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine
CID 113474357
1-[1-(3-ethoxypropyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 65178268
1-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 62730421
1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine
CID 62730420
4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole
CID 106730667
3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid
CID 106716858
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]butan-2-amine
CID 62730775
1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]butan-2-amine
CID 62731853
methyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate
CID 65296474
1-[3,5-dimethyl-1-(thiophen-3-ylmethyl)pyrazol-4-yl]butan-2-amine
CID 63094958
1-[1-[(2,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62729526

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine (CID 106720927) is 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine is CCC(N)Cc1c(C)nn(CCS(=O)(=O)C(C)C)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine?
The InChIKey is CDGHZIZHHDGCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-6-13(15)9-14-11(4)16-17(12(14)5)7-8-20(18,19)10(2)3/h10,13H,6-9,15H2,1-5H3.
What are the key properties of 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine?
1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine has a molecular weight of 301.46 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 106720927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).