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

C8H4F5N3O2 — CID 75406330

IUPAC4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C#N)c1C(=O)O
InChIInChI=1S/C8H4F5N3O2/c1-16-4(6(17)18)3(2-14)5(15-16)7(9,10)8(11,12)13/h1H3,(H,17,18)
InChIKeyWFDCGIHXIPMNAH-UHFFFAOYSA-N
MW269.13 g/mol
LogP1.64
Rot. Bonds2

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

4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid (PubChem CID 75406330) has the molecular formula C8H4F5N3O2 and a molecular weight of 269.13 g/mol. Its IUPAC name is 4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid
PubChem CID75406330
Molecular FormulaC8H4F5N3O2
Molecular Weight269.13 g/mol
Exact Mass269.02
IUPAC Name4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C#N)c1C(=O)O
InChIInChI=1S/C8H4F5N3O2/c1-16-4(6(17)18)3(2-14)5(15-16)7(9,10)8(11,12)13/h1H3,(H,17,18)
InChIKeyWFDCGIHXIPMNAH-UHFFFAOYSA-N
XLogP1.64
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid (CID 75406330) is 4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid is Cn1nc(C(F)(F)C(F)(F)F)c(C#N)c1C(=O)O.
What is the InChIKey of 4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid?
The InChIKey is WFDCGIHXIPMNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5N3O2/c1-16-4(6(17)18)3(2-14)5(15-16)7(9,10)8(11,12)13/h1H3,(H,17,18).
What are the key properties of 4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid?
4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid has a molecular weight of 269.13 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 75406330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).