1-tert-butyl-3,5-dimethylpyrazole

C9H16N2 — CID 2776931

IUPAC1-tert-butyl-3,5-dimethylpyrazole
SMILESCc1cc(C)n(C(C)(C)C)n1
InChIInChI=1S/C9H16N2/c1-7-6-8(2)11(10-7)9(3,4)5/h6H,1-5H3
InChIKeyWYVKQPSDGDWDEF-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.25
Rot. Bonds

About 1-tert-butyl-3,5-dimethylpyrazole

1-tert-butyl-3,5-dimethylpyrazole (PubChem CID 2776931) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 1-tert-butyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-tert-butyl-3,5-dimethylpyrazole
PubChem CID2776931
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name1-tert-butyl-3,5-dimethylpyrazole
SMILESCc1cc(C)n(C(C)(C)C)n1
InChIInChI=1S/C9H16N2/c1-7-6-8(2)11(10-7)9(3,4)5/h6H,1-5H3
InChIKeyWYVKQPSDGDWDEF-UHFFFAOYSA-N
XLogP2.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-dimethylpyrazole?
The IUPAC name of 1-tert-butyl-3,5-dimethylpyrazole (CID 2776931) is 1-tert-butyl-3,5-dimethylpyrazole.
What is the SMILES notation for 1-tert-butyl-3,5-dimethylpyrazole?
The canonical SMILES for 1-tert-butyl-3,5-dimethylpyrazole is Cc1cc(C)n(C(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-3,5-dimethylpyrazole?
The InChIKey is WYVKQPSDGDWDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-7-6-8(2)11(10-7)9(3,4)5/h6H,1-5H3.
What are the key properties of 1-tert-butyl-3,5-dimethylpyrazole?
1-tert-butyl-3,5-dimethylpyrazole has a molecular weight of 152.24 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-dimethylpyrazole is sourced from PubChem (CID 2776931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).