5-(2,2-dimethylpropylsulfanyl)-4-(2-iodopropan-2-yl)-1H-pyrazole

C11H19IN2S — CID 134197561

IUPAC5-(2,2-dimethylpropylsulfanyl)-4-(2-iodopropan-2-yl)-1H-pyrazole
SMILESCC(C)(C)CSc1[nH]ncc1C(C)(C)I
InChIInChI=1S/C11H19IN2S/c1-10(2,3)7-15-9-8(6-13-14-9)11(4,5)12/h6H,7H2,1-5H3,(H,13,14)
InChIKeyHFSHJSJEVBHGGY-UHFFFAOYSA-N
MW338.26 g/mol
LogP4.22
Rot. Bonds3

About 5-(2,2-dimethylpropylsulfanyl)-4-(2-iodopropan-2-yl)-1H-pyrazole

5-(2,2-dimethylpropylsulfanyl)-4-(2-iodopropan-2-yl)-1H-pyrazole (PubChem CID 134197561) has the molecular formula C11H19IN2S and a molecular weight of 338.26 g/mol. Its IUPAC name is 5-(2,2-dimethylpropylsulfanyl)-4-(2-iodopropan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name5-(2,2-dimethylpropylsulfanyl)-4-(2-iodopropan-2-yl)-1H-pyrazole
PubChem CID134197561
Molecular FormulaC11H19IN2S
Molecular Weight338.26 g/mol
Exact Mass338.03
IUPAC Name5-(2,2-dimethylpropylsulfanyl)-4-(2-iodopropan-2-yl)-1H-pyrazole
SMILESCC(C)(C)CSc1[nH]ncc1C(C)(C)I
InChIInChI=1S/C11H19IN2S/c1-10(2,3)7-15-9-8(6-13-14-9)11(4,5)12/h6H,7H2,1-5H3,(H,13,14)
InChIKeyHFSHJSJEVBHGGY-UHFFFAOYSA-N
XLogP4.22
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropylsulfanyl)-4-(2-iodopropan-2-yl)-1H-pyrazole?
The IUPAC name of 5-(2,2-dimethylpropylsulfanyl)-4-(2-iodopropan-2-yl)-1H-pyrazole (CID 134197561) is 5-(2,2-dimethylpropylsulfanyl)-4-(2-iodopropan-2-yl)-1H-pyrazole.
What is the SMILES notation for 5-(2,2-dimethylpropylsulfanyl)-4-(2-iodopropan-2-yl)-1H-pyrazole?
The canonical SMILES for 5-(2,2-dimethylpropylsulfanyl)-4-(2-iodopropan-2-yl)-1H-pyrazole is CC(C)(C)CSc1[nH]ncc1C(C)(C)I.
What is the InChIKey of 5-(2,2-dimethylpropylsulfanyl)-4-(2-iodopropan-2-yl)-1H-pyrazole?
The InChIKey is HFSHJSJEVBHGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19IN2S/c1-10(2,3)7-15-9-8(6-13-14-9)11(4,5)12/h6H,7H2,1-5H3,(H,13,14).
What are the key properties of 5-(2,2-dimethylpropylsulfanyl)-4-(2-iodopropan-2-yl)-1H-pyrazole?
5-(2,2-dimethylpropylsulfanyl)-4-(2-iodopropan-2-yl)-1H-pyrazole has a molecular weight of 338.26 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropylsulfanyl)-4-(2-iodopropan-2-yl)-1H-pyrazole is sourced from PubChem (CID 134197561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).