1-[2-decylsulfanyl-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3,5-dimethylpyrazole

C22H38N4S — CID 102596428

IUPAC1-[2-decylsulfanyl-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3,5-dimethylpyrazole
SMILESCCCCCCCCCCSCC(n1nc(C)cc1C)n1nc(C)cc1C
InChIInChI=1S/C22H38N4S/c1-6-7-8-9-10-11-12-13-14-27-17-22(25-20(4)15-18(2)23-25)26-21(5)16-19(3)24-26/h15-16,22H,6-14,17H2,1-5H3
InChIKeyBOGSIBWABZNECR-UHFFFAOYSA-N
MW390.64 g/mol
LogP6.23
Rot. Bonds13

About 1-[2-decylsulfanyl-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3,5-dimethylpyrazole

1-[2-decylsulfanyl-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3,5-dimethylpyrazole (PubChem CID 102596428) has the molecular formula C22H38N4S and a molecular weight of 390.64 g/mol. Its IUPAC name is 1-[2-decylsulfanyl-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[2-decylsulfanyl-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3,5-dimethylpyrazole
PubChem CID102596428
Molecular FormulaC22H38N4S
Molecular Weight390.64 g/mol
Exact Mass390.28
IUPAC Name1-[2-decylsulfanyl-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3,5-dimethylpyrazole
SMILESCCCCCCCCCCSCC(n1nc(C)cc1C)n1nc(C)cc1C
InChIInChI=1S/C22H38N4S/c1-6-7-8-9-10-11-12-13-14-27-17-22(25-20(4)15-18(2)23-25)26-21(5)16-19(3)24-26/h15-16,22H,6-14,17H2,1-5H3
InChIKeyBOGSIBWABZNECR-UHFFFAOYSA-N
XLogP6.23
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.64
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylpyrazol-1-yl)nonan-1-one
CID 3287387
butane;hexane;1,3,5-trimethylpyrazole
CID 176922404
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CID 91218954
2-(3,5-dimethylpyrazol-1-yl)-N-ethylpentan-1-amine
CID 83045319
3-(3,5-dimethylpyrazol-1-yl)pentanenitrile
CID 43367601
pentane;1,3,5-trimethylpyrazole
CID 143472504
1-hexylsulfanylbutan-2-amine
CID 66228933
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]octan-1-amine
CID 115573303
1-hexylsulfanylicosane
CID 87077585
1-tetracosylsulfanyloctacosane
CID 87077758
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436

Frequently Asked Questions

What is the IUPAC name of 1-[2-decylsulfanyl-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[2-decylsulfanyl-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3,5-dimethylpyrazole (CID 102596428) is 1-[2-decylsulfanyl-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[2-decylsulfanyl-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[2-decylsulfanyl-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3,5-dimethylpyrazole is CCCCCCCCCCSCC(n1nc(C)cc1C)n1nc(C)cc1C.
What is the InChIKey of 1-[2-decylsulfanyl-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3,5-dimethylpyrazole?
The InChIKey is BOGSIBWABZNECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4S/c1-6-7-8-9-10-11-12-13-14-27-17-22(25-20(4)15-18(2)23-25)26-21(5)16-19(3)24-26/h15-16,22H,6-14,17H2,1-5H3.
What are the key properties of 1-[2-decylsulfanyl-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3,5-dimethylpyrazole?
1-[2-decylsulfanyl-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3,5-dimethylpyrazole has a molecular weight of 390.64 g/mol, XLogP of 6.23, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-decylsulfanyl-1-(3,5-dimethylpyrazol-1-yl)ethyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 102596428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).