3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole

C8H6F7N3O2 — CID 89229400

IUPAC3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])c(C(F)(F)C(F)(F)C(F)(F)F)nn1C
InChIInChI=1S/C8H6F7N3O2/c1-3-4(18(19)20)5(16-17(3)2)6(9,10)7(11,12)8(13,14)15/h1-2H3
InChIKeyKCRPCYONDLHIPP-UHFFFAOYSA-N
MW309.14 g/mol
LogP2.93
Rot. Bonds3

About 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole

3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole (PubChem CID 89229400) has the molecular formula C8H6F7N3O2 and a molecular weight of 309.14 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole
PubChem CID89229400
Molecular FormulaC8H6F7N3O2
Molecular Weight309.14 g/mol
Exact Mass309.03
IUPAC Name3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])c(C(F)(F)C(F)(F)C(F)(F)F)nn1C
InChIInChI=1S/C8H6F7N3O2/c1-3-4(18(19)20)5(16-17(3)2)6(9,10)7(11,12)8(13,14)15/h1-2H3
InChIKeyKCRPCYONDLHIPP-UHFFFAOYSA-N
XLogP2.93
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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)-1,5-dimethyl-4-nitropyrazole?
The IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole (CID 89229400) is 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole is Cc1c([N+](=O)[O-])c(C(F)(F)C(F)(F)C(F)(F)F)nn1C.
What is the InChIKey of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole?
The InChIKey is KCRPCYONDLHIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F7N3O2/c1-3-4(18(19)20)5(16-17(3)2)6(9,10)7(11,12)8(13,14)15/h1-2H3.
What are the key properties of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole?
3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole has a molecular weight of 309.14 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 89229400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).