5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole

C6H6F3N3O2 — CID 132586130

IUPAC5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1c([N+](=O)[O-])cnn1CC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c1-4-5(12(13)14)2-10-11(4)3-6(7,8)9/h2H,3H2,1H3
InChIKeyVMSARWLYUFTCCK-UHFFFAOYSA-N
MW209.13 g/mol
LogP1.66
Rot. Bonds2

About 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole

5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 132586130) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID132586130
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1c([N+](=O)[O-])cnn1CC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c1-4-5(12(13)14)2-10-11(4)3-6(7,8)9/h2H,3H2,1H3
InChIKeyVMSARWLYUFTCCK-UHFFFAOYSA-N
XLogP1.66
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 51.66
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'}

Analyze 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole (CID 132586130) is 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole is Cc1c([N+](=O)[O-])cnn1CC(F)(F)F.
What is the InChIKey of 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is VMSARWLYUFTCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c1-4-5(12(13)14)2-10-11(4)3-6(7,8)9/h2H,3H2,1H3.
What are the key properties of 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole?
5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 209.13 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 132586130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).