1-(1,3-dimethylpyrazol-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine

C13H25N3O2S — CID 102803115

IUPAC1-(1,3-dimethylpyrazol-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1cn(C)nc1C
InChIInChI=1S/C13H25N3O2S/c1-5-8-14-13(7-6-9-19(4,17)18)12-10-16(3)15-11(12)2/h10,13-14H,5-9H2,1-4H3
InChIKeyHCSUTSLZDNEXBI-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.59
Rot. Bonds8

About 1-(1,3-dimethylpyrazol-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine

1-(1,3-dimethylpyrazol-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine (PubChem CID 102803115) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine
PubChem CID102803115
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1cn(C)nc1C
InChIInChI=1S/C13H25N3O2S/c1-5-8-14-13(7-6-9-19(4,17)18)12-10-16(3)15-11(12)2/h10,13-14H,5-9H2,1-4H3
InChIKeyHCSUTSLZDNEXBI-UHFFFAOYSA-N
XLogP1.59
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-propylhexan-1-amine
CID 102804362
1-(1,3-dimethylpyrazol-4-yl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 102804304
1-(3-ethyl-1-methylpyrazol-4-yl)-4-ethylsulfonyl-N-propylbutan-1-amine
CID 102812433
1-(1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylpentan-1-amine
CID 102803357
1-(5-methylpyrazin-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 105113048
1-(1,3-dimethylpyrazol-4-yl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 102803909
1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820254
1-(1,3-dimethylpyrazol-4-yl)-N-ethyl-5-methylhexan-1-amine
CID 102804358
N-[1-(1,3-dimethylpyrazol-4-yl)-2-(4-ethylphenyl)ethyl]propan-1-amine
CID 102803059
1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820969
1-(2,5-dimethylpyrazol-3-yl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 114984287
1-(1,3-dimethylpyrazol-4-yl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 102803914

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine (CID 102803115) is 1-(1,3-dimethylpyrazol-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine is CCCNC(CCCS(C)(=O)=O)c1cn(C)nc1C.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine?
The InChIKey is HCSUTSLZDNEXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-5-8-14-13(7-6-9-19(4,17)18)12-10-16(3)15-11(12)2/h10,13-14H,5-9H2,1-4H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine?
1-(1,3-dimethylpyrazol-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine has a molecular weight of 287.43 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 102803115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).