4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-1H-pyrazole

C12H22N2S — CID 118603769

IUPAC4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-1H-pyrazole
SMILESCC(C)(C)CSc1[nH]ncc1C(C)(C)C
InChIInChI=1S/C12H22N2S/c1-11(2,3)8-15-10-9(7-13-14-10)12(4,5)6/h7H,8H2,1-6H3,(H,13,14)
InChIKeyRERAAJHPQJRASN-UHFFFAOYSA-N
MW226.39 g/mol
LogP3.85
Rot. Bonds2

About 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-1H-pyrazole

4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-1H-pyrazole (PubChem CID 118603769) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-1H-pyrazole.

Molecular Properties

Compound Name4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-1H-pyrazole
PubChem CID118603769
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-1H-pyrazole
SMILESCC(C)(C)CSc1[nH]ncc1C(C)(C)C
InChIInChI=1S/C12H22N2S/c1-11(2,3)8-15-10-9(7-13-14-10)12(4,5)6/h7H,8H2,1-6H3,(H,13,14)
InChIKeyRERAAJHPQJRASN-UHFFFAOYSA-N
XLogP3.85
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-1H-pyrazole?
The IUPAC name of 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-1H-pyrazole (CID 118603769) is 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-1H-pyrazole.
What is the SMILES notation for 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-1H-pyrazole?
The canonical SMILES for 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-1H-pyrazole is CC(C)(C)CSc1[nH]ncc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-1H-pyrazole?
The InChIKey is RERAAJHPQJRASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-11(2,3)8-15-10-9(7-13-14-10)12(4,5)6/h7H,8H2,1-6H3,(H,13,14).
What are the key properties of 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-1H-pyrazole?
4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-1H-pyrazole has a molecular weight of 226.39 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-1H-pyrazole is sourced from PubChem (CID 118603769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).