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

C7H6F3N3O4 — CID 19622812

IUPAC5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
SMILESCc1c([N+](=O)[O-])c(C(=O)O)nn1CC(F)(F)F
InChIInChI=1S/C7H6F3N3O4/c1-3-5(13(16)17)4(6(14)15)11-12(3)2-7(8,9)10/h2H2,1H3,(H,14,15)
InChIKeyMTSLYGXFDDKWNE-UHFFFAOYSA-N
MW253.14 g/mol
LogP1.36
Rot. Bonds3

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

5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid (PubChem CID 19622812) has the molecular formula C7H6F3N3O4 and a molecular weight of 253.14 g/mol. Its IUPAC name is 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
PubChem CID19622812
Molecular FormulaC7H6F3N3O4
Molecular Weight253.14 g/mol
Exact Mass253.03
IUPAC Name5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
SMILESCc1c([N+](=O)[O-])c(C(=O)O)nn1CC(F)(F)F
InChIInChI=1S/C7H6F3N3O4/c1-3-5(13(16)17)4(6(14)15)11-12(3)2-7(8,9)10/h2H2,1H3,(H,14,15)
InChIKeyMTSLYGXFDDKWNE-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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Related Compounds

5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid
CID 155982324
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid
CID 22605315
2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 64581687
4-fluoro-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 141179063
2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 171981638
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid
CID 67230679
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
(2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 61152462
nitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate
CID 174815998

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid (CID 19622812) is 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid is Cc1c([N+](=O)[O-])c(C(=O)O)nn1CC(F)(F)F.
What is the InChIKey of 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The InChIKey is MTSLYGXFDDKWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O4/c1-3-5(13(16)17)4(6(14)15)11-12(3)2-7(8,9)10/h2H2,1H3,(H,14,15).
What are the key properties of 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-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 5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 19622812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).