5-tert-butyl-4-fluoro-1,3-dimethylpyrazole

C9H15FN2 — CID 58157370

IUPAC5-tert-butyl-4-fluoro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(C(C)(C)C)c1F
InChIInChI=1S/C9H15FN2/c1-6-7(10)8(9(2,3)4)12(5)11-6/h1-5H3
InChIKeySNYJHSTVHFAIJF-UHFFFAOYSA-N
MW170.23 g/mol
LogP2.17
Rot. Bonds

About 5-tert-butyl-4-fluoro-1,3-dimethylpyrazole

5-tert-butyl-4-fluoro-1,3-dimethylpyrazole (PubChem CID 58157370) has the molecular formula C9H15FN2 and a molecular weight of 170.23 g/mol. Its IUPAC name is 5-tert-butyl-4-fluoro-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-tert-butyl-4-fluoro-1,3-dimethylpyrazole
PubChem CID58157370
Molecular FormulaC9H15FN2
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Name5-tert-butyl-4-fluoro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(C(C)(C)C)c1F
InChIInChI=1S/C9H15FN2/c1-6-7(10)8(9(2,3)4)12(5)11-6/h1-5H3
InChIKeySNYJHSTVHFAIJF-UHFFFAOYSA-N
XLogP2.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-fluoro-1,3-dimethylpyrazole?
The IUPAC name of 5-tert-butyl-4-fluoro-1,3-dimethylpyrazole (CID 58157370) is 5-tert-butyl-4-fluoro-1,3-dimethylpyrazole.
What is the SMILES notation for 5-tert-butyl-4-fluoro-1,3-dimethylpyrazole?
The canonical SMILES for 5-tert-butyl-4-fluoro-1,3-dimethylpyrazole is Cc1nn(C)c(C(C)(C)C)c1F.
What is the InChIKey of 5-tert-butyl-4-fluoro-1,3-dimethylpyrazole?
The InChIKey is SNYJHSTVHFAIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2/c1-6-7(10)8(9(2,3)4)12(5)11-6/h1-5H3.
What are the key properties of 5-tert-butyl-4-fluoro-1,3-dimethylpyrazole?
5-tert-butyl-4-fluoro-1,3-dimethylpyrazole has a molecular weight of 170.23 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-fluoro-1,3-dimethylpyrazole is sourced from PubChem (CID 58157370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).