ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C14H12F3N3O3 — CID 168653430

IUPACethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC=O)cc2)c1C(F)(F)F
InChIInChI=1S/C14H12F3N3O3/c1-2-23-13(22)11-7-19-20(12(11)14(15,16)17)10-5-3-9(4-6-10)18-8-21/h3-8H,2H2,1H3,(H,18,21)
InChIKeyZNNWAHCZQBEGBF-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.64
Rot. Bonds5

About ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 168653430) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID168653430
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC Nameethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC=O)cc2)c1C(F)(F)F
InChIInChI=1S/C14H12F3N3O3/c1-2-23-13(22)11-7-19-20(12(11)14(15,16)17)10-5-3-9(4-6-10)18-8-21/h3-8H,2H2,1H3,(H,18,21)
InChIKeyZNNWAHCZQBEGBF-UHFFFAOYSA-N
XLogP2.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
CID 119293969
ethyl 1-[4-(furan-3-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074504
ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
CID 119731837
ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55624638
ethyl 1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074523
ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074479
ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 112819968
ethyl 1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 71684785

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 168653430) is ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NC=O)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is ZNNWAHCZQBEGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c1-2-23-13(22)11-7-19-20(12(11)14(15,16)17)10-5-3-9(4-6-10)18-8-21/h3-8H,2H2,1H3,(H,18,21).
What are the key properties of ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 327.26 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 168653430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).