3,5-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole

C12H10F3N3O2 — CID 3910745

IUPAC3,5-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole
SMILESCc1cc(C)n(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H10F3N3O2/c1-7-5-8(2)17(16-7)10-4-3-9(12(13,14)15)6-11(10)18(19)20/h3-6H,1-2H3
InChIKeyLHTJBSHDDMLMGH-UHFFFAOYSA-N
MW285.23 g/mol
LogP3.42
Rot. Bonds2

About 3,5-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole

3,5-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole (PubChem CID 3910745) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 3,5-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole
PubChem CID3910745
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name3,5-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole
SMILESCc1cc(C)n(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H10F3N3O2/c1-7-5-8(2)17(16-7)10-4-3-9(12(13,14)15)6-11(10)18(19)20/h3-6H,1-2H3
InChIKeyLHTJBSHDDMLMGH-UHFFFAOYSA-N
XLogP3.42
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 53.42
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 3,5-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 3,5-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole (CID 3910745) is 3,5-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 3,5-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole is Cc1cc(C)n(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1.
What is the InChIKey of 3,5-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is LHTJBSHDDMLMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-7-5-8(2)17(16-7)10-4-3-9(12(13,14)15)6-11(10)18(19)20/h3-6H,1-2H3.
What are the key properties of 3,5-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole?
3,5-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 285.23 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 3910745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).