2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid

C7H8FN3O4 — CID 81297461

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid
SMILESCc1nn(C(F)C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H8FN3O4/c1-3-5(11(14)15)4(2)10(9-3)6(8)7(12)13/h6H,1-2H3,(H,12,13)
InChIKeyLQDWBIAGIKRWLJ-UHFFFAOYSA-N
MW217.16 g/mol
LogP0.96
Rot. Bonds3

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid (PubChem CID 81297461) has the molecular formula C7H8FN3O4 and a molecular weight of 217.16 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid
PubChem CID81297461
Molecular FormulaC7H8FN3O4
Molecular Weight217.16 g/mol
Exact Mass217.05
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid
SMILESCc1nn(C(F)C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H8FN3O4/c1-3-5(11(14)15)4(2)10(9-3)6(8)7(12)13/h6H,1-2H3,(H,12,13)
InChIKeyLQDWBIAGIKRWLJ-UHFFFAOYSA-N
XLogP0.96
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.16
LogP ≤ 50.96
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 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid (CID 81297461) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid is Cc1nn(C(F)C(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid?
The InChIKey is LQDWBIAGIKRWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN3O4/c1-3-5(11(14)15)4(2)10(9-3)6(8)7(12)13/h6H,1-2H3,(H,12,13).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid has a molecular weight of 217.16 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid is sourced from PubChem (CID 81297461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).