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

C7H5F7N2 — CID 2774945

IUPAC3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C7H5F7N2/c1-3-2-4(16-15-3)5(8,9)6(10,11)7(12,13)14/h2H,1H3,(H,15,16)
InChIKeyHGKNTSQKMGECCF-UHFFFAOYSA-N
MW250.12 g/mol
LogP3.01
Rot. Bonds2

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

3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole (PubChem CID 2774945) has the molecular formula C7H5F7N2 and a molecular weight of 250.12 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole
PubChem CID2774945
Molecular FormulaC7H5F7N2
Molecular Weight250.12 g/mol
Exact Mass250.03
IUPAC Name3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C7H5F7N2/c1-3-2-4(16-15-3)5(8,9)6(10,11)7(12,13)14/h2H,1H3,(H,15,16)
InChIKeyHGKNTSQKMGECCF-UHFFFAOYSA-N
XLogP3.01
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole?
The IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole (CID 2774945) is 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole?
The canonical SMILES for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole is Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)n[nH]1.
What is the InChIKey of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole?
The InChIKey is HGKNTSQKMGECCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F7N2/c1-3-2-4(16-15-3)5(8,9)6(10,11)7(12,13)14/h2H,1H3,(H,15,16).
What are the key properties of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole?
3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole has a molecular weight of 250.12 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole is sourced from PubChem (CID 2774945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).