3-methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenylpyrazole

C17H12F3N3O3 — CID 2799335

IUPAC3-methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenylpyrazole
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C17H12F3N3O3/c1-11-9-16(22(21-11)13-5-3-2-4-6-13)26-15-8-7-12(17(18,19)20)10-14(15)23(24)25/h2-10H,1H3
InChIKeyVFJYPDIMWVTPCZ-UHFFFAOYSA-N
MW363.30 g/mol
LogP4.90
Rot. Bonds4

About 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenylpyrazole

3-methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenylpyrazole (PubChem CID 2799335) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenylpyrazole.

Molecular Properties

Compound Name3-methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenylpyrazole
PubChem CID2799335
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Name3-methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenylpyrazole
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C17H12F3N3O3/c1-11-9-16(22(21-11)13-5-3-2-4-6-13)26-15-8-7-12(17(18,19)20)10-14(15)23(24)25/h2-10H,1H3
InChIKeyVFJYPDIMWVTPCZ-UHFFFAOYSA-N
XLogP4.90
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 54.90
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-methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenylpyrazole?
The IUPAC name of 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenylpyrazole (CID 2799335) is 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenylpyrazole.
What is the SMILES notation for 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenylpyrazole?
The canonical SMILES for 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenylpyrazole is Cc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n(-c2ccccc2)n1.
What is the InChIKey of 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenylpyrazole?
The InChIKey is VFJYPDIMWVTPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c1-11-9-16(22(21-11)13-5-3-2-4-6-13)26-15-8-7-12(17(18,19)20)10-14(15)23(24)25/h2-10H,1H3.
What are the key properties of 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenylpyrazole?
3-methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenylpyrazole has a molecular weight of 363.30 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenylpyrazole is sourced from PubChem (CID 2799335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).