5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C11H8F3N3O3 — CID 155560907

IUPAC5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C11H8F3N3O3/c1-6-4-10(18)16(15-6)8-3-2-7(11(12,13)14)5-9(8)17(19)20/h2-5,15H,1H3
InChIKeyKGTCSKCJBNCATR-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.40
Rot. Bonds2

About 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 155560907) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID155560907
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Name5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C11H8F3N3O3/c1-6-4-10(18)16(15-6)8-3-2-7(11(12,13)14)5-9(8)17(19)20/h2-5,15H,1H3
InChIKeyKGTCSKCJBNCATR-UHFFFAOYSA-N
XLogP2.40
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.40
H-Bond Donors ≤ 51
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 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 155560907) is 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is Cc1cc(=O)n(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])[nH]1.
What is the InChIKey of 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is KGTCSKCJBNCATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c1-6-4-10(18)16(15-6)8-3-2-7(11(12,13)14)5-9(8)17(19)20/h2-5,15H,1H3.
What are the key properties of 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 287.20 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 155560907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).