3-tert-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazole

C10H11F7N2 — CID 23246517

IUPAC3-tert-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazole
SMILESCC(C)(C)c1cc(C(F)(F)C(F)(F)C(F)(F)F)[nH]n1
InChIInChI=1S/C10H11F7N2/c1-7(2,3)5-4-6(19-18-5)8(11,12)9(13,14)10(15,16)17/h4H,1-3H3,(H,18,19)
InChIKeyJXYWKYDVJILSSF-UHFFFAOYSA-N
MW292.20 g/mol
LogP4.00
Rot. Bonds2

About 3-tert-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazole

3-tert-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazole (PubChem CID 23246517) has the molecular formula C10H11F7N2 and a molecular weight of 292.20 g/mol. Its IUPAC name is 3-tert-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazole
PubChem CID23246517
Molecular FormulaC10H11F7N2
Molecular Weight292.20 g/mol
Exact Mass292.08
IUPAC Name3-tert-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazole
SMILESCC(C)(C)c1cc(C(F)(F)C(F)(F)C(F)(F)F)[nH]n1
InChIInChI=1S/C10H11F7N2/c1-7(2,3)5-4-6(19-18-5)8(11,12)9(13,14)10(15,16)17/h4H,1-3H3,(H,18,19)
InChIKeyJXYWKYDVJILSSF-UHFFFAOYSA-N
XLogP4.00
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-tert-Butyl-3-(trifluoromethyl)-1H-pyrazole
CID 600756
3,5-Di-t-butylpyrazole
CID 136912
5-cyclopropyl-3-(difluoromethyl)-1H-pyrazole
CID 7147403
3,5-diethyl-1H-pyrazole
CID 4306367
3,5-Diisopropylpyrazole
CID 5255229
potassium (3-(tert-butyl)-1H-pyrazol-5-yl)trifluoroborate
CID 75175990
5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole
CID 7147438
3-(Heptafluoropropyl)-5-methyl-1H-pyrazole
CID 2774945
3-(Perfluoro-1-hexyl)-5-(methyl)pyrazole
CID 2776179
3-(Perfluoropentyl)-5-methylpyrazole
CID 2776343
3(5)-Methyl-5(3)-t-butylpyrazole
CID 145296
3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole
CID 118259105

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazole?
The IUPAC name of 3-tert-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazole (CID 23246517) is 3-tert-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazole.
What is the SMILES notation for 3-tert-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazole?
The canonical SMILES for 3-tert-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazole is CC(C)(C)c1cc(C(F)(F)C(F)(F)C(F)(F)F)[nH]n1.
What is the InChIKey of 3-tert-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazole?
The InChIKey is JXYWKYDVJILSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F7N2/c1-7(2,3)5-4-6(19-18-5)8(11,12)9(13,14)10(15,16)17/h4H,1-3H3,(H,18,19).
What are the key properties of 3-tert-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazole?
3-tert-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazole has a molecular weight of 292.20 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazole is sourced from PubChem (CID 23246517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).