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

C14H27N3O2S — CID 106720925

IUPAC1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine
SMILESCCCS(=O)(=O)CCn1nc(C)c(CC(N)CC)c1C
InChIInChI=1S/C14H27N3O2S/c1-5-8-20(18,19)9-7-17-12(4)14(11(3)16-17)10-13(15)6-2/h13H,5-10,15H2,1-4H3
InChIKeyKZNSFNIVVYOEEV-UHFFFAOYSA-N
MW301.46 g/mol
LogP1.60
Rot. Bonds8

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

1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine (PubChem CID 106720925) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine
PubChem CID106720925
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Name1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine
SMILESCCCS(=O)(=O)CCn1nc(C)c(CC(N)CC)c1C
InChIInChI=1S/C14H27N3O2S/c1-5-8-20(18,19)9-7-17-12(4)14(11(3)16-17)10-13(15)6-2/h13H,5-10,15H2,1-4H3
InChIKeyKZNSFNIVVYOEEV-UHFFFAOYSA-N
XLogP1.60
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine
CID 106720927
2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid
CID 106726393
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
N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 106717707
1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]-N-ethylethanamine
CID 106730522
2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294812
N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
CID 79225448
1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]butan-2-amine
CID 62731853
1-[3,5-dimethyl-1-(thiophen-3-ylmethyl)pyrazol-4-yl]butan-2-amine
CID 63094958

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine (CID 106720925) is 1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine is CCCS(=O)(=O)CCn1nc(C)c(CC(N)CC)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine?
The InChIKey is KZNSFNIVVYOEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-5-8-20(18,19)9-7-17-12(4)14(11(3)16-17)10-13(15)6-2/h13H,5-10,15H2,1-4H3.
What are the key properties of 1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine?
1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine has a molecular weight of 301.46 g/mol, XLogP of 1.60, 8 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-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 106720925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).