4-nitro-5-propyl-3-(trifluoromethyl)-1H-pyrazole

C7H8F3N3O2 — CID 57089557

IUPAC4-nitro-5-propyl-3-(trifluoromethyl)-1H-pyrazole
SMILESCCCc1[nH]nc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C7H8F3N3O2/c1-2-3-4-5(13(14)15)6(12-11-4)7(8,9)10/h2-3H2,1H3,(H,11,12)
InChIKeyACQGBJAAUJVXRS-UHFFFAOYSA-N
MW223.15 g/mol
LogP2.29
Rot. Bonds3

About 4-nitro-5-propyl-3-(trifluoromethyl)-1H-pyrazole

4-nitro-5-propyl-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 57089557) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 4-nitro-5-propyl-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-nitro-5-propyl-3-(trifluoromethyl)-1H-pyrazole
PubChem CID57089557
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name4-nitro-5-propyl-3-(trifluoromethyl)-1H-pyrazole
SMILESCCCc1[nH]nc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C7H8F3N3O2/c1-2-3-4-5(13(14)15)6(12-11-4)7(8,9)10/h2-3H2,1H3,(H,11,12)
InChIKeyACQGBJAAUJVXRS-UHFFFAOYSA-N
XLogP2.29
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 52.29
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-propyl-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-nitro-5-propyl-3-(trifluoromethyl)-1H-pyrazole (CID 57089557) is 4-nitro-5-propyl-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-nitro-5-propyl-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-nitro-5-propyl-3-(trifluoromethyl)-1H-pyrazole is CCCc1[nH]nc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 4-nitro-5-propyl-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is ACQGBJAAUJVXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-2-3-4-5(13(14)15)6(12-11-4)7(8,9)10/h2-3H2,1H3,(H,11,12).
What are the key properties of 4-nitro-5-propyl-3-(trifluoromethyl)-1H-pyrazole?
4-nitro-5-propyl-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 223.15 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-propyl-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 57089557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).