ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid

C26H20F6N6O8 — CID 160877276

IUPACethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid
SMILESCCOC(=O)c1ccc(-n2nc(C)cc2C(F)(F)F)c([N+](=O)[O-])c1.Cc1cc(C(F)(F)F)n(-c2ccc(C(=O)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C14H12F3N3O4.C12H8F3N3O4/c1-3-24-13(21)9-4-5-10(11(7-9)20(22)23)19-12(14(15,16)17)6-8(2)18-19;1-6-4-10(12(13,14)15)17(16-6)8-3-2-7(11(19)20)5-9(8)18(21)22/h4-7H,3H2,1-2H3;2-5H,1H3,(H,19,20)
InChIKeySMOHFCZNNUKACP-UHFFFAOYSA-N
MW658.47 g/mol
LogP6.09
Rot. Bonds7

About ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid

ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid (PubChem CID 160877276) has the molecular formula C26H20F6N6O8 and a molecular weight of 658.47 g/mol. Its IUPAC name is ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid.

Molecular Properties

Compound Nameethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid
PubChem CID160877276
Molecular FormulaC26H20F6N6O8
Molecular Weight658.47 g/mol
Exact Mass658.12
IUPAC Nameethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid
SMILESCCOC(=O)c1ccc(-n2nc(C)cc2C(F)(F)F)c([N+](=O)[O-])c1.Cc1cc(C(F)(F)F)n(-c2ccc(C(=O)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C14H12F3N3O4.C12H8F3N3O4/c1-3-24-13(21)9-4-5-10(11(7-9)20(22)23)19-12(14(15,16)17)6-8(2)18-19;1-6-4-10(12(13,14)15)17(16-6)8-3-2-7(11(19)20)5-9(8)18(21)22/h4-7H,3H2,1-2H3;2-5H,1H3,(H,19,20)
InChIKeySMOHFCZNNUKACP-UHFFFAOYSA-N
XLogP6.09
TPSA185.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.47
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid?
The IUPAC name of ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid (CID 160877276) is ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid.
What is the SMILES notation for ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid?
The canonical SMILES for ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid is CCOC(=O)c1ccc(-n2nc(C)cc2C(F)(F)F)c([N+](=O)[O-])c1.Cc1cc(C(F)(F)F)n(-c2ccc(C(=O)O)cc2[N+](=O)[O-])n1.
What is the InChIKey of ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid?
The InChIKey is SMOHFCZNNUKACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4.C12H8F3N3O4/c1-3-24-13(21)9-4-5-10(11(7-9)20(22)23)19-12(14(15,16)17)6-8(2)18-19;1-6-4-10(12(13,14)15)17(16-6)8-3-2-7(11(19)20)5-9(8)18(21)22/h4-7H,3H2,1-2H3;2-5H,1H3,(H,19,20).
What are the key properties of ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid?
ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid has a molecular weight of 658.47 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate;4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid is sourced from PubChem (CID 160877276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).