ethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate

C19H13F12N3O3 — CID 4588483

IUPACethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C19H13F12N3O3/c1-2-37-12(35)10-8-32-34(9-6-4-3-5-7-9)11(10)33-14(36)16(24,25)18(28,29)19(30,31)17(26,27)15(22,23)13(20)21/h3-8,13H,2H2,1H3,(H,33,36)
InChIKeyRUFHJPNHLMSNBH-UHFFFAOYSA-N
MW559.31 g/mol
LogP5.43
Rot. Bonds10

About ethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate

ethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate (PubChem CID 4588483) has the molecular formula C19H13F12N3O3 and a molecular weight of 559.31 g/mol. Its IUPAC name is ethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate
PubChem CID4588483
Molecular FormulaC19H13F12N3O3
Molecular Weight559.31 g/mol
Exact Mass559.08
IUPAC Nameethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C19H13F12N3O3/c1-2-37-12(35)10-8-32-34(9-6-4-3-5-7-9)11(10)33-14(36)16(24,25)18(28,29)19(30,31)17(26,27)15(22,23)13(20)21/h3-8,13H,2H2,1H3,(H,33,36)
InChIKeyRUFHJPNHLMSNBH-UHFFFAOYSA-N
XLogP5.43
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.31
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383
ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4622223
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 5-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
CID 19267616
ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 2213807
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 5086610
ethyl 5-[(1-ethylpyrazole-4-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19281004
ethyl 1-phenyl-5-[2-(4-propan-2-ylphenoxy)propanoylamino]pyrazole-4-carboxylate
CID 108761447
ethyl 5-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19535713
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19475829
ethyl 5-[(2,4-dichlorobenzoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 4547350
ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19550193

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate (CID 4588483) is ethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of ethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate?
The InChIKey is RUFHJPNHLMSNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F12N3O3/c1-2-37-12(35)10-8-32-34(9-6-4-3-5-7-9)11(10)33-14(36)16(24,25)18(28,29)19(30,31)17(26,27)15(22,23)13(20)21/h3-8,13H,2H2,1H3,(H,33,36).
What are the key properties of ethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate?
ethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate has a molecular weight of 559.31 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4588483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).