ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate

C16H15ClF3N3O6 — CID 19786316

IUPACethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
SMILESCCOC(=O)CCOc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClF3N3O6/c1-3-27-12(24)6-7-28-11-8-9(4-5-10(11)23(25)26)29-15-13(17)14(16(18,19)20)22(2)21-15/h4-5,8H,3,6-7H2,1-2H3
InChIKeyHBMRXSAZFOZWES-UHFFFAOYSA-N
MW437.76 g/mol
LogP4.12
Rot. Bonds8

About ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate

ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate (PubChem CID 19786316) has the molecular formula C16H15ClF3N3O6 and a molecular weight of 437.76 g/mol. Its IUPAC name is ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
PubChem CID19786316
Molecular FormulaC16H15ClF3N3O6
Molecular Weight437.76 g/mol
Exact Mass437.06
IUPAC Nameethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
SMILESCCOC(=O)CCOc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClF3N3O6/c1-3-27-12(24)6-7-28-11-8-9(4-5-10(11)23(25)26)29-15-13(17)14(16(18,19)20)22(2)21-15/h4-5,8H,3,6-7H2,1-2H3
InChIKeyHBMRXSAZFOZWES-UHFFFAOYSA-N
XLogP4.12
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.76
LogP ≤ 54.12
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

5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol
CID 15017281
5-Trifluoromethyl-4-chloro-3-(3'-methoxy-4'-nitrophenoxy)-1-methylpyrazole
CID 15017285
Ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 15017286
2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide
CID 15017287
4-Chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 15017289
1H-Pyrazole, 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)-
CID 15017297
3-(3-Methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole
CID 15735342
5-Difluoromethyl-4-methyl-3-(3'-methoxy-4'-nitrophenoxy)-1-methylpyrazole
CID 15735343
Butyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 17845016
5-(5-Methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
CID 19067688
4-Chloro-3-(3-methoxy-4-nitrophenoxy)-5-methyl-1-(trifluoromethyl)pyrazole
CID 19786317
Butyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 19786320

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate?
The IUPAC name of ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate (CID 19786316) is ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate.
What is the SMILES notation for ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate?
The canonical SMILES for ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate is CCOC(=O)CCOc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate?
The InChIKey is HBMRXSAZFOZWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O6/c1-3-27-12(24)6-7-28-11-8-9(4-5-10(11)23(25)26)29-15-13(17)14(16(18,19)20)22(2)21-15/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate?
ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate has a molecular weight of 437.76 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate is sourced from PubChem (CID 19786316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).