2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetate

C7H5F3N3O4- — CID 7020513

IUPAC2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)[O-]
InChIInChI=1S/C7H6F3N3O4/c1-3-5(13(16)17)6(7(8,9)10)11-12(3)2-4(14)15/h2H2,1H3,(H,14,15)/p-1
InChIKeyYUTXBJXNUVCBNP-UHFFFAOYSA-M
MW252.13 g/mol
LogP-0.13
Rot. Bonds3

About 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetate

2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 7020513) has the molecular formula C7H5F3N3O4- and a molecular weight of 252.13 g/mol. Its IUPAC name is 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID7020513
Molecular FormulaC7H5F3N3O4-
Molecular Weight252.13 g/mol
Exact Mass252.02
IUPAC Name2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)[O-]
InChIInChI=1S/C7H6F3N3O4/c1-3-5(13(16)17)6(7(8,9)10)11-12(3)2-4(14)15/h2H2,1H3,(H,14,15)/p-1
InChIKeyYUTXBJXNUVCBNP-UHFFFAOYSA-M
XLogP-0.13
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.13
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 7020513) is 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetate is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)[O-].
What is the InChIKey of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is YUTXBJXNUVCBNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6F3N3O4/c1-3-5(13(16)17)6(7(8,9)10)11-12(3)2-4(14)15/h2H2,1H3,(H,14,15)/p-1.
What are the key properties of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetate?
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 252.13 g/mol, XLogP of -0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 7020513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).