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

C7H4F5N3O4 — CID 88937737

IUPAC1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(C(F)(F)C(F)(F)F)c([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C7H4F5N3O4/c1-14-3(5(16)17)2(15(18)19)4(13-14)6(8,9)7(10,11)12/h1H3,(H,16,17)
InChIKeyBWKXILGIRKUFGJ-UHFFFAOYSA-N
MW289.12 g/mol
LogP1.68
Rot. Bonds3

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

1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid (PubChem CID 88937737) has the molecular formula C7H4F5N3O4 and a molecular weight of 289.12 g/mol. Its IUPAC name is 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid
PubChem CID88937737
Molecular FormulaC7H4F5N3O4
Molecular Weight289.12 g/mol
Exact Mass289.01
IUPAC Name1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(C(F)(F)C(F)(F)F)c([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C7H4F5N3O4/c1-14-3(5(16)17)2(15(18)19)4(13-14)6(8,9)7(10,11)12/h1H3,(H,16,17)
InChIKeyBWKXILGIRKUFGJ-UHFFFAOYSA-N
XLogP1.68
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 51.68
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid (CID 88937737) is 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid is Cn1nc(C(F)(F)C(F)(F)F)c([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid?
The InChIKey is BWKXILGIRKUFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F5N3O4/c1-14-3(5(16)17)2(15(18)19)4(13-14)6(8,9)7(10,11)12/h1H3,(H,16,17).
What are the key properties of 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid?
1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid has a molecular weight of 289.12 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 88937737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).