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

C9H5F11N2 — CID 2776343

IUPAC5-methyl-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1H-pyrazole
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C9H5F11N2/c1-3-2-4(22-21-3)5(10,11)6(12,13)7(14,15)8(16,17)9(18,19)20/h2H,1H3,(H,21,22)
InChIKeyADTJLQBSULGRRY-UHFFFAOYSA-N
MW350.13 g/mol
LogP4.28
Rot. Bonds4

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

5-methyl-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1H-pyrazole (PubChem CID 2776343) has the molecular formula C9H5F11N2 and a molecular weight of 350.13 g/mol. Its IUPAC name is 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1H-pyrazole.

Molecular Properties

Compound Name5-methyl-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1H-pyrazole
PubChem CID2776343
Molecular FormulaC9H5F11N2
Molecular Weight350.13 g/mol
Exact Mass350.03
IUPAC Name5-methyl-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1H-pyrazole
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C9H5F11N2/c1-3-2-4(22-21-3)5(10,11)6(12,13)7(14,15)8(16,17)9(18,19)20/h2H,1H3,(H,21,22)
InChIKeyADTJLQBSULGRRY-UHFFFAOYSA-N
XLogP4.28
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.13
LogP ≤ 54.28
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(5)-Methyl-5(3)-t-butylpyrazole
CID 145296
(3-ethyl-1H-pyrazol-5-yl)methanamine
CID 23006039

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1H-pyrazole?
The IUPAC name of 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1H-pyrazole (CID 2776343) is 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1H-pyrazole.
What is the SMILES notation for 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1H-pyrazole?
The canonical SMILES for 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1H-pyrazole is Cc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1.
What is the InChIKey of 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1H-pyrazole?
The InChIKey is ADTJLQBSULGRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F11N2/c1-3-2-4(22-21-3)5(10,11)6(12,13)7(14,15)8(16,17)9(18,19)20/h2H,1H3,(H,21,22).
What are the key properties of 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1H-pyrazole?
5-methyl-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1H-pyrazole has a molecular weight of 350.13 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1H-pyrazole is sourced from PubChem (CID 2776343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).