5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole

C8H5F9N2 — CID 2775813

IUPAC5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C8H5F9N2/c1-3-2-4(19-18-3)5(9,10)6(11,12)7(13,14)8(15,16)17/h2H,1H3,(H,18,19)
InChIKeyUEWLDKAYGDLRGH-UHFFFAOYSA-N
MW300.12 g/mol
LogP3.64
Rot. Bonds3

About 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole

5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole (PubChem CID 2775813) has the molecular formula C8H5F9N2 and a molecular weight of 300.12 g/mol. Its IUPAC name is 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole.

Molecular Properties

Compound Name5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole
PubChem CID2775813
Molecular FormulaC8H5F9N2
Molecular Weight300.12 g/mol
Exact Mass300.03
IUPAC Name5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C8H5F9N2/c1-3-2-4(19-18-3)5(9,10)6(11,12)7(13,14)8(15,16)17/h2H,1H3,(H,18,19)
InChIKeyUEWLDKAYGDLRGH-UHFFFAOYSA-N
XLogP3.64
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 53.64
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

1H-Pyrazole, 3-methyl-5-(trifluoromethyl)-
CID 139077
5-tert-Butyl-3-(trifluoromethyl)-1H-pyrazole
CID 600756
3,5-Bis(trifluoromethyl)pyrazole
CID 518991
3,5-bis(difluoromethyl)-1H-pyrazole
CID 7019433
5-cyclopropyl-3-(difluoromethyl)-1H-pyrazole
CID 7147403
3,5-diethyl-1H-pyrazole
CID 4306367
3,5-Diisopropylpyrazole
CID 5255229
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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole?
The IUPAC name of 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole (CID 2775813) is 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole.
What is the SMILES notation for 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole?
The canonical SMILES for 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole is Cc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1.
What is the InChIKey of 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole?
The InChIKey is UEWLDKAYGDLRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F9N2/c1-3-2-4(19-18-3)5(9,10)6(11,12)7(13,14)8(15,16)17/h2H,1H3,(H,18,19).
What are the key properties of 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole?
5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole has a molecular weight of 300.12 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole is sourced from PubChem (CID 2775813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).