5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole

C12H7F7N2 — CID 2774948

IUPAC5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole
SMILESFC(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C12H7F7N2/c13-10(14,11(15,16)12(17,18)19)9-6-8(20-21-9)7-4-2-1-3-5-7/h1-6H,(H,20,21)
InChIKeyJZKFJUIBEKMWRF-UHFFFAOYSA-N
MW312.19 g/mol
LogP4.37
Rot. Bonds3

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

5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole (PubChem CID 2774948) has the molecular formula C12H7F7N2 and a molecular weight of 312.19 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole
PubChem CID2774948
Molecular FormulaC12H7F7N2
Molecular Weight312.19 g/mol
Exact Mass312.05
IUPAC Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole
SMILESFC(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C12H7F7N2/c13-10(14,11(15,16)12(17,18)19)9-6-8(20-21-9)7-4-2-1-3-5-7/h1-6H,(H,20,21)
InChIKeyJZKFJUIBEKMWRF-UHFFFAOYSA-N
XLogP4.37
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 54.37
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

3-Methyl-5-phenyl-1H-pyrazole
CID 18774
1H-Pyrazole, 3,5-diphenyl-
CID 70840
3-Amino-5-phenylpyrazole
CID 136655
3-phenyl-1H-pyrazole
CID 17155
3-Methyl-4-phenylpyrazol
CID 139601
4-phenyl-3-(trifluoromethyl)-1H-pyrazole
CID 2740124
5-Phenyl-3-(p-tolyl)-1H-pyrazole
CID 11506914
3-methyl-1H-indazole
CID 820804
5-Amino-3-(4-methylphenyl)pyrazole
CID 736768
4-bromo-3-methyl-5-phenyl-1H-pyrazole
CID 744335
3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole
CID 800359
5-benzyl-3-tert-butyl-1H-pyrazole
CID 691260

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole?
The IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole (CID 2774948) is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole.
What is the SMILES notation for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole?
The canonical SMILES for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole is FC(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole?
The InChIKey is JZKFJUIBEKMWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F7N2/c13-10(14,11(15,16)12(17,18)19)9-6-8(20-21-9)7-4-2-1-3-5-7/h1-6H,(H,20,21).
What are the key properties of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole?
5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole has a molecular weight of 312.19 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole is sourced from PubChem (CID 2774948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).