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

C10H10F3N3O7 — CID 66657296

IUPAC3-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxylic acid
SMILESCOC(=O)c1nn(C(C)OCC(F)(F)F)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N3O7/c1-4(23-3-10(11,12)13)15-7(8(17)18)6(16(20)21)5(14-15)9(19)22-2/h4H,3H2,1-2H3,(H,17,18)
InChIKeyAVKZHKWCTQEYGR-UHFFFAOYSA-N
MW341.20 g/mol
LogP1.37
Rot. Bonds6

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

3-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxylic acid (PubChem CID 66657296) has the molecular formula C10H10F3N3O7 and a molecular weight of 341.20 g/mol. Its IUPAC name is 3-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxylic acid
PubChem CID66657296
Molecular FormulaC10H10F3N3O7
Molecular Weight341.20 g/mol
Exact Mass341.05
IUPAC Name3-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxylic acid
SMILESCOC(=O)c1nn(C(C)OCC(F)(F)F)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N3O7/c1-4(23-3-10(11,12)13)15-7(8(17)18)6(16(20)21)5(14-15)9(19)22-2/h4H,3H2,1-2H3,(H,17,18)
InChIKeyAVKZHKWCTQEYGR-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 3-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxylic acid (CID 66657296) is 3-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxylic acid is COC(=O)c1nn(C(C)OCC(F)(F)F)c(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxylic acid?
The InChIKey is AVKZHKWCTQEYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O7/c1-4(23-3-10(11,12)13)15-7(8(17)18)6(16(20)21)5(14-15)9(19)22-2/h4H,3H2,1-2H3,(H,17,18).
What are the key properties of 3-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxylic acid?
3-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-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 3-methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 66657296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).