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

C12H10F3N3O2 — CID 63810221

IUPAC3,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazole
SMILESCc1cc(C)n(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H10F3N3O2/c1-7-5-8(2)17(16-7)9-3-4-11(18(19)20)10(6-9)12(13,14)15/h3-6H,1-2H3
InChIKeyDZERDHKIRVHIEN-UHFFFAOYSA-N
MW285.23 g/mol
LogP3.42
Rot. Bonds2

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

3,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazole (PubChem CID 63810221) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 3,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazole
PubChem CID63810221
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name3,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazole
SMILESCc1cc(C)n(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H10F3N3O2/c1-7-5-8(2)17(16-7)9-3-4-11(18(19)20)10(6-9)12(13,14)15/h3-6H,1-2H3
InChIKeyDZERDHKIRVHIEN-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-[4-nitro-3-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 3,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazole (CID 63810221) is 3,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 3,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazole is Cc1cc(C)n(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1.
What is the InChIKey of 3,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is DZERDHKIRVHIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-7-5-8(2)17(16-7)9-3-4-11(18(19)20)10(6-9)12(13,14)15/h3-6H,1-2H3.
What are the key properties of 3,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazole?
3,5-dimethyl-1-[4-nitro-3-(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-[4-nitro-3-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 63810221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).