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

C15H12ClF4N3O5 — CID 70180540

IUPACmethyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClF4N3O5/c1-6(14(24)27-3)28-10-5-8(17)7(4-9(10)23(25)26)12-11(16)13(15(18,19)20)22(2)21-12/h4-6H,1-3H3
InChIKeyMHHDUASRRQIQJQ-UHFFFAOYSA-N
MW425.72 g/mol
LogP3.75
Rot. Bonds5

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

methyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]propanoate (PubChem CID 70180540) has the molecular formula C15H12ClF4N3O5 and a molecular weight of 425.72 g/mol. Its IUPAC name is methyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]propanoate
PubChem CID70180540
Molecular FormulaC15H12ClF4N3O5
Molecular Weight425.72 g/mol
Exact Mass425.04
IUPAC Namemethyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClF4N3O5/c1-6(14(24)27-3)28-10-5-8(17)7(4-9(10)23(25)26)12-11(16)13(15(18,19)20)22(2)21-12/h4-6H,1-3H3
InChIKeyMHHDUASRRQIQJQ-UHFFFAOYSA-N
XLogP3.75
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.72
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]propanoate?
The IUPAC name of methyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]propanoate (CID 70180540) is methyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]propanoate?
The canonical SMILES for methyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]propanoate is COC(=O)C(C)Oc1cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]propanoate?
The InChIKey is MHHDUASRRQIQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF4N3O5/c1-6(14(24)27-3)28-10-5-8(17)7(4-9(10)23(25)26)12-11(16)13(15(18,19)20)22(2)21-12/h4-6H,1-3H3.
What are the key properties of methyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]propanoate?
methyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]propanoate has a molecular weight of 425.72 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]propanoate is sourced from PubChem (CID 70180540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).