1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone

C13H9ClF3N3O4 — CID 19779921

IUPAC1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClF3N3O4/c1-6(21)8-5-7(3-4-9(8)20(22)23)24-12-10(14)11(13(15,16)17)19(2)18-12/h3-5H,1-2H3
InChIKeyBRMDFUWFGDSNED-UHFFFAOYSA-N
MW363.68 g/mol
LogP4.00
Rot. Bonds4

About 1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone

1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone (PubChem CID 19779921) has the molecular formula C13H9ClF3N3O4 and a molecular weight of 363.68 g/mol. Its IUPAC name is 1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone
PubChem CID19779921
Molecular FormulaC13H9ClF3N3O4
Molecular Weight363.68 g/mol
Exact Mass363.02
IUPAC Name1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClF3N3O4/c1-6(21)8-5-7(3-4-9(8)20(22)23)24-12-10(14)11(13(15,16)17)19(2)18-12/h3-5H,1-2H3
InChIKeyBRMDFUWFGDSNED-UHFFFAOYSA-N
XLogP4.00
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.68
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone (CID 19779921) is 1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone is CC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone?
The InChIKey is BRMDFUWFGDSNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O4/c1-6(21)8-5-7(3-4-9(8)20(22)23)24-12-10(14)11(13(15,16)17)19(2)18-12/h3-5H,1-2H3.
What are the key properties of 1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone?
1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone has a molecular weight of 363.68 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone is sourced from PubChem (CID 19779921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).