5-nitro-1-(3,3,3-trifluoropropyl)pyrazole

C6H6F3N3O2 — CID 50896570

IUPAC5-nitro-1-(3,3,3-trifluoropropyl)pyrazole
SMILESO=[N+]([O-])c1ccnn1CCC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)2-4-11-5(12(13)14)1-3-10-11/h1,3H,2,4H2
InChIKeyMYNZEVZJCDSYOP-UHFFFAOYSA-N
MW209.13 g/mol
LogP1.74
Rot. Bonds3

About 5-nitro-1-(3,3,3-trifluoropropyl)pyrazole

5-nitro-1-(3,3,3-trifluoropropyl)pyrazole (PubChem CID 50896570) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 5-nitro-1-(3,3,3-trifluoropropyl)pyrazole.

Molecular Properties

Compound Name5-nitro-1-(3,3,3-trifluoropropyl)pyrazole
PubChem CID50896570
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name5-nitro-1-(3,3,3-trifluoropropyl)pyrazole
SMILESO=[N+]([O-])c1ccnn1CCC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)2-4-11-5(12(13)14)1-3-10-11/h1,3H,2,4H2
InChIKeyMYNZEVZJCDSYOP-UHFFFAOYSA-N
XLogP1.74
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 51.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-(3,3,3-trifluoropropyl)pyrazole?
The IUPAC name of 5-nitro-1-(3,3,3-trifluoropropyl)pyrazole (CID 50896570) is 5-nitro-1-(3,3,3-trifluoropropyl)pyrazole.
What is the SMILES notation for 5-nitro-1-(3,3,3-trifluoropropyl)pyrazole?
The canonical SMILES for 5-nitro-1-(3,3,3-trifluoropropyl)pyrazole is O=[N+]([O-])c1ccnn1CCC(F)(F)F.
What is the InChIKey of 5-nitro-1-(3,3,3-trifluoropropyl)pyrazole?
The InChIKey is MYNZEVZJCDSYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)2-4-11-5(12(13)14)1-3-10-11/h1,3H,2,4H2.
What are the key properties of 5-nitro-1-(3,3,3-trifluoropropyl)pyrazole?
5-nitro-1-(3,3,3-trifluoropropyl)pyrazole has a molecular weight of 209.13 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-(3,3,3-trifluoropropyl)pyrazole is sourced from PubChem (CID 50896570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).