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

C16H15ClF3N3O5 — CID 173392325

IUPACbutyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
SMILESCCCCOC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClF3N3O5/c1-3-4-7-27-15(24)10-8-9(5-6-11(10)23(25)26)28-14-12(17)13(16(18,19)20)22(2)21-14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyFNHFIHLROURKHF-UHFFFAOYSA-N
MW421.76 g/mol
LogP4.75
Rot. Bonds7

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

butyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate (PubChem CID 173392325) has the molecular formula C16H15ClF3N3O5 and a molecular weight of 421.76 g/mol. Its IUPAC name is butyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate.

Molecular Properties

Compound Namebutyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
PubChem CID173392325
Molecular FormulaC16H15ClF3N3O5
Molecular Weight421.76 g/mol
Exact Mass421.07
IUPAC Namebutyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
SMILESCCCCOC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClF3N3O5/c1-3-4-7-27-15(24)10-8-9(5-6-11(10)23(25)26)28-14-12(17)13(16(18,19)20)22(2)21-14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyFNHFIHLROURKHF-UHFFFAOYSA-N
XLogP4.75
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.76
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
Methyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
CID 15017283
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-ethyl-2-nitrobenzamide
CID 15017284
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol
CID 15017298
1-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone
CID 19779921
2-[[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid
CID 22159838
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanediol
CID 53763421
5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoic acid
CID 53860244
3-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enenitrile
CID 53878727
N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine
CID 57072550
4-Chloro-1-methyl-3-[4-nitro-3-(2-nitroso-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole
CID 57220541

Frequently Asked Questions

What is the IUPAC name of butyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate?
The IUPAC name of butyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate (CID 173392325) is butyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate.
What is the SMILES notation for butyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate?
The canonical SMILES for butyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate is CCCCOC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of butyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate?
The InChIKey is FNHFIHLROURKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O5/c1-3-4-7-27-15(24)10-8-9(5-6-11(10)23(25)26)28-14-12(17)13(16(18,19)20)22(2)21-14/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of butyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate?
butyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate has a molecular weight of 421.76 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate is sourced from PubChem (CID 173392325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).