5-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid

C10H10F3N3O7 — CID 66657453

IUPAC5-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid
SMILESCOC(=O)c1c([N+](=O)[O-])c(C(=O)O)nn1C(C)OCC(F)(F)F
InChIInChI=1S/C10H10F3N3O7/c1-4(23-3-10(11,12)13)15-7(9(19)22-2)6(16(20)21)5(14-15)8(17)18/h4H,3H2,1-2H3,(H,17,18)
InChIKeyDYGPLVXTVDWAKX-UHFFFAOYSA-N
MW341.20 g/mol
LogP1.37
Rot. Bonds6

About 5-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid

5-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid (PubChem CID 66657453) has the molecular formula C10H10F3N3O7 and a molecular weight of 341.20 g/mol. Its IUPAC name is 5-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid
PubChem CID66657453
Molecular FormulaC10H10F3N3O7
Molecular Weight341.20 g/mol
Exact Mass341.05
IUPAC Name5-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid
SMILESCOC(=O)c1c([N+](=O)[O-])c(C(=O)O)nn1C(C)OCC(F)(F)F
InChIInChI=1S/C10H10F3N3O7/c1-4(23-3-10(11,12)13)15-7(9(19)22-2)6(16(20)21)5(14-15)8(17)18/h4H,3H2,1-2H3,(H,17,18)
InChIKeyDYGPLVXTVDWAKX-UHFFFAOYSA-N
XLogP1.37
TPSA133.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 51.37
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid (CID 66657453) is 5-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid is COC(=O)c1c([N+](=O)[O-])c(C(=O)O)nn1C(C)OCC(F)(F)F.
What is the InChIKey of 5-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid?
The InChIKey is DYGPLVXTVDWAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O7/c1-4(23-3-10(11,12)13)15-7(9(19)22-2)6(16(20)21)5(14-15)8(17)18/h4H,3H2,1-2H3,(H,17,18).
What are the key properties of 5-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid?
5-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid has a molecular weight of 341.20 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66657453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).