ethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate

C17H13F7N2O3 — CID 134910091

IUPACethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(C)=O)nn(-c2ccccc2)c1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H13F7N2O3/c1-3-29-14(28)11-12(9(2)27)25-26(10-7-5-4-6-8-10)13(11)15(18,19)16(20,21)17(22,23)24/h4-8H,3H2,1-2H3
InChIKeyBTAWLILIOLXVAI-UHFFFAOYSA-N
MW426.29 g/mol
LogP4.54
Rot. Bonds6

About ethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate

ethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 134910091) has the molecular formula C17H13F7N2O3 and a molecular weight of 426.29 g/mol. Its IUPAC name is ethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate
PubChem CID134910091
Molecular FormulaC17H13F7N2O3
Molecular Weight426.29 g/mol
Exact Mass426.08
IUPAC Nameethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(C)=O)nn(-c2ccccc2)c1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H13F7N2O3/c1-3-29-14(28)11-12(9(2)27)25-26(10-7-5-4-6-8-10)13(11)15(18,19)16(20,21)17(22,23)24/h4-8H,3H2,1-2H3
InChIKeyBTAWLILIOLXVAI-UHFFFAOYSA-N
XLogP4.54
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-acetyl-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 162535284
diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate
CID 135063688
ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate
CID 100975890
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 1,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 25243551
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 50907965
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
CID 893054
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate (CID 134910091) is ethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1c(C(C)=O)nn(-c2ccccc2)c1C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is BTAWLILIOLXVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F7N2O3/c1-3-29-14(28)11-12(9(2)27)25-26(10-7-5-4-6-8-10)13(11)15(18,19)16(20,21)17(22,23)24/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate?
ethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 426.29 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 134910091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).