3,4-dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole

C7H7F3N4O4 — CID 154636533

IUPAC3,4-dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCC(C)n1nc([N+](=O)[O-])c([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C7H7F3N4O4/c1-3(2)12-5(7(8,9)10)4(13(15)16)6(11-12)14(17)18/h3H,1-2H3
InChIKeyQIDLOXJWGVTANR-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.30
Rot. Bonds3

About 3,4-dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole

3,4-dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole (PubChem CID 154636533) has the molecular formula C7H7F3N4O4 and a molecular weight of 268.15 g/mol. Its IUPAC name is 3,4-dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3,4-dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole
PubChem CID154636533
Molecular FormulaC7H7F3N4O4
Molecular Weight268.15 g/mol
Exact Mass268.04
IUPAC Name3,4-dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCC(C)n1nc([N+](=O)[O-])c([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C7H7F3N4O4/c1-3(2)12-5(7(8,9)10)4(13(15)16)6(11-12)14(17)18/h3H,1-2H3
InChIKeyQIDLOXJWGVTANR-UHFFFAOYSA-N
XLogP2.30
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3,4-dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3,4-dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole (CID 154636533) is 3,4-dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3,4-dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3,4-dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole is CC(C)n1nc([N+](=O)[O-])c([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of 3,4-dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The InChIKey is QIDLOXJWGVTANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O4/c1-3(2)12-5(7(8,9)10)4(13(15)16)6(11-12)14(17)18/h3H,1-2H3.
What are the key properties of 3,4-dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
3,4-dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole has a molecular weight of 268.15 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 154636533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).