4-(3-methyl-1-methylsulfanylheptan-3-yl)-1H-pyrazole

C12H22N2S — CID 123629370

IUPAC4-(3-methyl-1-methylsulfanylheptan-3-yl)-1H-pyrazole
SMILESCCCCC(C)(CCSC)c1cn[nH]c1
InChIInChI=1S/C12H22N2S/c1-4-5-6-12(2,7-8-15-3)11-9-13-14-10-11/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyGHYCQZSDXLCXEW-UHFFFAOYSA-N
MW226.39 g/mol
LogP3.61
Rot. Bonds7

About 4-(3-methyl-1-methylsulfanylheptan-3-yl)-1H-pyrazole

4-(3-methyl-1-methylsulfanylheptan-3-yl)-1H-pyrazole (PubChem CID 123629370) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 4-(3-methyl-1-methylsulfanylheptan-3-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-(3-methyl-1-methylsulfanylheptan-3-yl)-1H-pyrazole
PubChem CID123629370
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name4-(3-methyl-1-methylsulfanylheptan-3-yl)-1H-pyrazole
SMILESCCCCC(C)(CCSC)c1cn[nH]c1
InChIInChI=1S/C12H22N2S/c1-4-5-6-12(2,7-8-15-3)11-9-13-14-10-11/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyGHYCQZSDXLCXEW-UHFFFAOYSA-N
XLogP3.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-methylundecan-5-yl)-1H-pyrazole
CID 139543634
4-(2-methylhexan-2-yl)-1H-pyrazole
CID 130280385
4-(2-methyloctan-2-yl)-1H-pyrazole
CID 155027253
4-tert-butyl-1H-pyrazole;ethane
CID 142062876
2-methyl-5-(4-methyloctan-4-yl)pyrimidine
CID 130337188
5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine
CID 123451996
3-(5-methylnonan-5-yl)pyridine
CID 139543665
5-(5-methylundecan-5-yl)-1H-imidazole
CID 166683864
4-(5-methylundecan-5-yl)pyridine
CID 146178387
2-methoxy-2-(1H-pyrazol-4-yl)propan-1-amine
CID 83826472
4-(7-methyltridecan-7-yl)pyridazine
CID 146508245
4-tridecoxy-1H-pyrazole
CID 21398091

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1-methylsulfanylheptan-3-yl)-1H-pyrazole?
The IUPAC name of 4-(3-methyl-1-methylsulfanylheptan-3-yl)-1H-pyrazole (CID 123629370) is 4-(3-methyl-1-methylsulfanylheptan-3-yl)-1H-pyrazole.
What is the SMILES notation for 4-(3-methyl-1-methylsulfanylheptan-3-yl)-1H-pyrazole?
The canonical SMILES for 4-(3-methyl-1-methylsulfanylheptan-3-yl)-1H-pyrazole is CCCCC(C)(CCSC)c1cn[nH]c1.
What is the InChIKey of 4-(3-methyl-1-methylsulfanylheptan-3-yl)-1H-pyrazole?
The InChIKey is GHYCQZSDXLCXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-4-5-6-12(2,7-8-15-3)11-9-13-14-10-11/h9-10H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 4-(3-methyl-1-methylsulfanylheptan-3-yl)-1H-pyrazole?
4-(3-methyl-1-methylsulfanylheptan-3-yl)-1H-pyrazole has a molecular weight of 226.39 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1-methylsulfanylheptan-3-yl)-1H-pyrazole is sourced from PubChem (CID 123629370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).