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

C13H12F3N3O3 — CID 118171055

IUPAC3,5-dimethyl-4-nitro-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazole
SMILESCc1nn(Cc2ccccc2OC(F)(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H12F3N3O3/c1-8-12(19(20)21)9(2)18(17-8)7-10-5-3-4-6-11(10)22-13(14,15)16/h3-6H,7H2,1-2H3
InChIKeyAFVRFJKCMJZAHZ-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.36
Rot. Bonds4

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

3,5-dimethyl-4-nitro-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazole (PubChem CID 118171055) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is 3,5-dimethyl-4-nitro-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-nitro-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazole
PubChem CID118171055
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Name3,5-dimethyl-4-nitro-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazole
SMILESCc1nn(Cc2ccccc2OC(F)(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H12F3N3O3/c1-8-12(19(20)21)9(2)18(17-8)7-10-5-3-4-6-11(10)22-13(14,15)16/h3-6H,7H2,1-2H3
InChIKeyAFVRFJKCMJZAHZ-UHFFFAOYSA-N
XLogP3.36
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-4-nitro-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazole?
The IUPAC name of 3,5-dimethyl-4-nitro-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazole (CID 118171055) is 3,5-dimethyl-4-nitro-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-nitro-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazole?
The canonical SMILES for 3,5-dimethyl-4-nitro-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazole is Cc1nn(Cc2ccccc2OC(F)(F)F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3,5-dimethyl-4-nitro-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazole?
The InChIKey is AFVRFJKCMJZAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-8-12(19(20)21)9(2)18(17-8)7-10-5-3-4-6-11(10)22-13(14,15)16/h3-6H,7H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-nitro-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazole?
3,5-dimethyl-4-nitro-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazole has a molecular weight of 315.25 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-nitro-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazole is sourced from PubChem (CID 118171055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).