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

C7H6F3N3O4 — CID 7020514

IUPAC2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
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)
InChIKeyYUTXBJXNUVCBNP-UHFFFAOYSA-N
MW253.14 g/mol
LogP1.20
Rot. Bonds3

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

2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 7020514) has the molecular formula C7H6F3N3O4 and a molecular weight of 253.14 g/mol. Its IUPAC name is 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID7020514
Molecular FormulaC7H6F3N3O4
Molecular Weight253.14 g/mol
Exact Mass253.03
IUPAC Name2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
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)
InChIKeyYUTXBJXNUVCBNP-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
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-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 7020514) is 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetic acid 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]acetic acid?
The InChIKey is YUTXBJXNUVCBNP-UHFFFAOYSA-N. 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).
What are the key properties of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 253.14 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 7020514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).