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

C6H6F3N3O2 — CID 146470181

IUPAC4-nitro-5-(3,3,3-trifluoropropyl)-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1CCC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)2-1-4-5(12(13)14)3-10-11-4/h3H,1-2H2,(H,10,11)
InChIKeyXAZFYVVEVVNQFZ-UHFFFAOYSA-N
MW209.13 g/mol
LogP1.81
Rot. Bonds3

About 4-nitro-5-(3,3,3-trifluoropropyl)-1H-pyrazole

4-nitro-5-(3,3,3-trifluoropropyl)-1H-pyrazole (PubChem CID 146470181) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 4-nitro-5-(3,3,3-trifluoropropyl)-1H-pyrazole.

Molecular Properties

Compound Name4-nitro-5-(3,3,3-trifluoropropyl)-1H-pyrazole
PubChem CID146470181
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name4-nitro-5-(3,3,3-trifluoropropyl)-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1CCC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)2-1-4-5(12(13)14)3-10-11-4/h3H,1-2H2,(H,10,11)
InChIKeyXAZFYVVEVVNQFZ-UHFFFAOYSA-N
XLogP1.81
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-nitro-5-(3,3,3-trifluoropropyl)-1H-pyrazole?
The IUPAC name of 4-nitro-5-(3,3,3-trifluoropropyl)-1H-pyrazole (CID 146470181) is 4-nitro-5-(3,3,3-trifluoropropyl)-1H-pyrazole.
What is the SMILES notation for 4-nitro-5-(3,3,3-trifluoropropyl)-1H-pyrazole?
The canonical SMILES for 4-nitro-5-(3,3,3-trifluoropropyl)-1H-pyrazole is O=[N+]([O-])c1cn[nH]c1CCC(F)(F)F.
What is the InChIKey of 4-nitro-5-(3,3,3-trifluoropropyl)-1H-pyrazole?
The InChIKey is XAZFYVVEVVNQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)2-1-4-5(12(13)14)3-10-11-4/h3H,1-2H2,(H,10,11).
What are the key properties of 4-nitro-5-(3,3,3-trifluoropropyl)-1H-pyrazole?
4-nitro-5-(3,3,3-trifluoropropyl)-1H-pyrazole has a molecular weight of 209.13 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-(3,3,3-trifluoropropyl)-1H-pyrazole is sourced from PubChem (CID 146470181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).