1-(5-methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole

C11H8F3N3O2 — CID 67767887

IUPAC1-(5-methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1ccc([N+](=O)[O-])c(-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C11H8F3N3O2/c1-7-2-3-8(17(18)19)9(6-7)16-5-4-10(15-16)11(12,13)14/h2-6H,1H3
InChIKeyDLSHQLVFPRHKLY-UHFFFAOYSA-N
MW271.20 g/mol
LogP3.11
Rot. Bonds2

About 1-(5-methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole

1-(5-methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 67767887) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(5-methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(5-methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole
PubChem CID67767887
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name1-(5-methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1ccc([N+](=O)[O-])c(-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C11H8F3N3O2/c1-7-2-3-8(17(18)19)9(6-7)16-5-4-10(15-16)11(12,13)14/h2-6H,1H3
InChIKeyDLSHQLVFPRHKLY-UHFFFAOYSA-N
XLogP3.11
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 53.11
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 1-(5-methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(5-methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole (CID 67767887) is 1-(5-methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(5-methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(5-methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole is Cc1ccc([N+](=O)[O-])c(-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of 1-(5-methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is DLSHQLVFPRHKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c1-7-2-3-8(17(18)19)9(6-7)16-5-4-10(15-16)11(12,13)14/h2-6H,1H3.
What are the key properties of 1-(5-methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole?
1-(5-methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 271.20 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 67767887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).