1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid

C8H5F7N2O2 — CID 97178842

IUPAC1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C8H5F7N2O2/c9-6(10,7(11,12)8(13,14)15)3-17-2-1-4(16-17)5(18)19/h1-2H,3H2,(H,18,19)
InChIKeyZEYCHWYZKFKHFJ-UHFFFAOYSA-N
MW294.13 g/mol
LogP2.41
Rot. Bonds4

About 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid

1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid (PubChem CID 97178842) has the molecular formula C8H5F7N2O2 and a molecular weight of 294.13 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid
PubChem CID97178842
Molecular FormulaC8H5F7N2O2
Molecular Weight294.13 g/mol
Exact Mass294.02
IUPAC Name1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C8H5F7N2O2/c9-6(10,7(11,12)8(13,14)15)3-17-2-1-4(16-17)5(18)19/h1-2H,3H2,(H,18,19)
InChIKeyZEYCHWYZKFKHFJ-UHFFFAOYSA-N
XLogP2.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoroethyl)pyrazole-3-carboxylic acid
CID 58356374
1-(2-aminoethyl)pyrazole-3-carboxylic acid
CID 155971421
1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane
CID 145001463
sodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
CID 140578642
2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one
CID 118673377
lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide
CID 159733683
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-3-carboxylic acid
CID 112590103
1-(2,3-dihydroxypropyl)pyrazole-3-carboxylic acid
CID 82851071
1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrazole-3-carboxylic acid
CID 19621526
1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid
CID 154455901
1-(2,3-dichloroprop-2-enyl)pyrazole-3-carboxylic acid
CID 79173876
1-(cyclobutylmethyl)pyrazole-3-carboxylic acid
CID 65459676

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid (CID 97178842) is 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid is O=C(O)c1ccn(CC(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid?
The InChIKey is ZEYCHWYZKFKHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F7N2O2/c9-6(10,7(11,12)8(13,14)15)3-17-2-1-4(16-17)5(18)19/h1-2H,3H2,(H,18,19).
What are the key properties of 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid?
1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid has a molecular weight of 294.13 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 97178842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).