3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole

C8H13FN2 — CID 118259105

IUPAC3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole
SMILESCc1[nH]nc(C(C)(C)C)c1F
InChIInChI=1S/C8H13FN2/c1-5-6(9)7(11-10-5)8(2,3)4/h1-4H3,(H,10,11)
InChIKeyHGLIBXZYCWDMTJ-UHFFFAOYSA-N
MW156.20 g/mol
LogP2.15
Rot. Bonds

About 3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole

3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole (PubChem CID 118259105) has the molecular formula C8H13FN2 and a molecular weight of 156.20 g/mol. Its IUPAC name is 3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole
PubChem CID118259105
Molecular FormulaC8H13FN2
Molecular Weight156.20 g/mol
Exact Mass156.11
IUPAC Name3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole
SMILESCc1[nH]nc(C(C)(C)C)c1F
InChIInChI=1S/C8H13FN2/c1-5-6(9)7(11-10-5)8(2,3)4/h1-4H3,(H,10,11)
InChIKeyHGLIBXZYCWDMTJ-UHFFFAOYSA-N
XLogP2.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole?
The IUPAC name of 3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole (CID 118259105) is 3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole?
The canonical SMILES for 3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole is Cc1[nH]nc(C(C)(C)C)c1F.
What is the InChIKey of 3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole?
The InChIKey is HGLIBXZYCWDMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2/c1-5-6(9)7(11-10-5)8(2,3)4/h1-4H3,(H,10,11).
What are the key properties of 3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole?
3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole has a molecular weight of 156.20 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole is sourced from PubChem (CID 118259105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).