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

C16H16ClF3N4O5 — CID 57220541

IUPAC4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole
SMILESCCCOC(Cc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-])N=O
InChIInChI=1S/C16H16ClF3N4O5/c1-3-6-28-12(22-25)8-9-7-10(4-5-11(9)24(26)27)29-15-13(17)14(16(18,19)20)23(2)21-15/h4-5,7,12H,3,6,8H2,1-2H3
InChIKeySRXXKNWAMLXXGW-UHFFFAOYSA-N
MW436.77 g/mol
LogP4.85
Rot. Bonds9

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

4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole (PubChem CID 57220541) 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-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole
PubChem CID57220541
Molecular FormulaC16H16ClF3N4O5
Molecular Weight436.77 g/mol
Exact Mass436.08
IUPAC Name4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole
SMILESCCCOC(Cc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-])N=O
InChIInChI=1S/C16H16ClF3N4O5/c1-3-6-28-12(22-25)8-9-7-10(4-5-11(9)24(26)27)29-15-13(17)14(16(18,19)20)23(2)21-15/h4-5,7,12H,3,6,8H2,1-2H3
InChIKeySRXXKNWAMLXXGW-UHFFFAOYSA-N
XLogP4.85
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.77
LogP ≤ 54.85
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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Related Compounds

4-Chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
CID 15017278
Methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate
CID 15017282
1H-Pyrazole, 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)-
CID 15017297
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol
CID 15017298
4-[6-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-methyl-3-nitrophenoxy]-1-oxobutane-1-sulfonamide
CID 17845015
4-Chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 18364631
4-Chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
CID 18539806
1-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone
CID 19779921
4-Chloro-1-methyl-3-[3-(2-methylpropoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole
CID 22159834
4-chloro-5-(2-methoxy-5-nitro-phenyl)-1-methyl-3-trifluoromethyl-1H-pyrazole
CID 23139479
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanediol
CID 53763421
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-2-methyl-3-nitroaniline
CID 53776386

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole (CID 57220541) is 4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole is CCCOC(Cc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-])N=O.
What is the InChIKey of 4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole?
The InChIKey is SRXXKNWAMLXXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O5/c1-3-6-28-12(22-25)8-9-7-10(4-5-11(9)24(26)27)29-15-13(17)14(16(18,19)20)23(2)21-15/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-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole?
4-chloro-1-methyl-3-[4-nitro-3-(2-nitroso-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole has a molecular weight of 436.77 g/mol, XLogP of 4.85, 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-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 57220541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).