5-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole

C11H8F3N3O2 — CID 59169467

IUPAC5-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole
SMILESCc1ccnn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8F3N3O2/c1-7-4-5-15-16(7)9-3-2-8(11(12,13)14)6-10(9)17(18)19/h2-6H,1H3
InChIKeyQNUZIARCDCEPKE-UHFFFAOYSA-N
MW271.20 g/mol
LogP3.11
Rot. Bonds2

About 5-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole

5-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole (PubChem CID 59169467) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 5-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name5-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole
PubChem CID59169467
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name5-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole
SMILESCc1ccnn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8F3N3O2/c1-7-4-5-15-16(7)9-3-2-8(11(12,13)14)6-10(9)17(18)19/h2-6H,1H3
InChIKeyQNUZIARCDCEPKE-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 5-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 5-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole (CID 59169467) is 5-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 5-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 5-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole is Cc1ccnn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is QNUZIARCDCEPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c1-7-4-5-15-16(7)9-3-2-8(11(12,13)14)6-10(9)17(18)19/h2-6H,1H3.
What are the key properties of 5-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole?
5-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]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 5-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 59169467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).