3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid

C7H6F3N3O4 — CID 22281648

IUPAC3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C7H6F3N3O4/c1-3-4(13(16)17)5(6(14)15)12(11-3)2-7(8,9)10/h2H2,1H3,(H,14,15)
InChIKeyACKVSAWVVBHWHL-UHFFFAOYSA-N
MW253.14 g/mol
LogP1.36
Rot. Bonds3

About 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid

3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid (PubChem CID 22281648) has the molecular formula C7H6F3N3O4 and a molecular weight of 253.14 g/mol. Its IUPAC name is 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid
PubChem CID22281648
Molecular FormulaC7H6F3N3O4
Molecular Weight253.14 g/mol
Exact Mass253.03
IUPAC Name3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C7H6F3N3O4/c1-3-4(13(16)17)5(6(14)15)12(11-3)2-7(8,9)10/h2H2,1H3,(H,14,15)
InChIKeyACKVSAWVVBHWHL-UHFFFAOYSA-N
XLogP1.36
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid (CID 22281648) is 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid is Cc1nn(CC(F)(F)F)c(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid?
The InChIKey is ACKVSAWVVBHWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O4/c1-3-4(13(16)17)5(6(14)15)12(11-3)2-7(8,9)10/h2H2,1H3,(H,14,15).
What are the key properties of 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid?
3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid has a molecular weight of 253.14 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 22281648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).