4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-1-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole

C16H16ClF3N4O5 — CID 57281218

IUPAC4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-1-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole
SMILESCCCOC(CN=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClF3N4O5/c1-3-6-28-12(8-21-25)10-7-9(4-5-11(10)24(26)27)29-15-13(17)14(16(18,19)20)23(2)22-15/h4-5,7,12H,3,6,8H2,1-2H3
InChIKeyZQJLPAAEGBEYSB-UHFFFAOYSA-N
MW436.77 g/mol
LogP5.03
Rot. Bonds9

About 4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-1-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole

4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-1-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole (PubChem CID 57281218) has the molecular formula C16H16ClF3N4O5 and a molecular weight of 436.77 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-1-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-1-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole
PubChem CID57281218
Molecular FormulaC16H16ClF3N4O5
Molecular Weight436.77 g/mol
Exact Mass436.08
IUPAC Name4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-1-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole
SMILESCCCOC(CN=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClF3N4O5/c1-3-6-28-12(8-21-25)10-7-9(4-5-11(10)24(26)27)29-15-13(17)14(16(18,19)20)23(2)22-15/h4-5,7,12H,3,6,8H2,1-2H3
InChIKeyZQJLPAAEGBEYSB-UHFFFAOYSA-N
XLogP5.03
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-1-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-1-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole (CID 57281218) is 4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-1-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-1-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-1-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole is CCCOC(CN=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-1-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole?
The InChIKey is ZQJLPAAEGBEYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O5/c1-3-6-28-12(8-21-25)10-7-9(4-5-11(10)24(26)27)29-15-13(17)14(16(18,19)20)23(2)22-15/h4-5,7,12H,3,6,8H2,1-2H3.
What are the key properties of 4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-1-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole?
4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-1-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole has a molecular weight of 436.77 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-1-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 57281218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).