methyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate

C14H12F3N3O4 — CID 118171482

IUPACmethyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C(F)(F)F)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C14H12F3N3O4/c1-8-11(20(22)23)12(14(15,16)17)18-19(8)7-9-3-5-10(6-4-9)13(21)24-2/h3-6H,7H2,1-2H3
InChIKeyZPXIEOIBIOZZGX-UHFFFAOYSA-N
MW343.26 g/mol
LogP2.95
Rot. Bonds4

About methyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate

methyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate (PubChem CID 118171482) has the molecular formula C14H12F3N3O4 and a molecular weight of 343.26 g/mol. Its IUPAC name is methyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
PubChem CID118171482
Molecular FormulaC14H12F3N3O4
Molecular Weight343.26 g/mol
Exact Mass343.08
IUPAC Namemethyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C(F)(F)F)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C14H12F3N3O4/c1-8-11(20(22)23)12(14(15,16)17)18-19(8)7-9-3-5-10(6-4-9)13(21)24-2/h3-6H,7H2,1-2H3
InChIKeyZPXIEOIBIOZZGX-UHFFFAOYSA-N
XLogP2.95
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate (CID 118171482) is methyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2nc(C(F)(F)F)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of methyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
The InChIKey is ZPXIEOIBIOZZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4/c1-8-11(20(22)23)12(14(15,16)17)18-19(8)7-9-3-5-10(6-4-9)13(21)24-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
methyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate has a molecular weight of 343.26 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 118171482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).