ethyl 3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1H-pyrazole-5-carboxylate

C14H12F3N3O3 — CID 56668304

IUPACethyl 3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(NC(=O)C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C14H12F3N3O3/c1-2-23-12(21)11-7-10(19-20-11)8-3-5-9(6-4-8)18-13(22)14(15,16)17/h3-7H,2H2,1H3,(H,18,22)(H,19,20)
InChIKeyRYRWKSHEECOPCA-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.75
Rot. Bonds4

About ethyl 3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1H-pyrazole-5-carboxylate

ethyl 3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1H-pyrazole-5-carboxylate (PubChem CID 56668304) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is ethyl 3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1H-pyrazole-5-carboxylate
PubChem CID56668304
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC Nameethyl 3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(NC(=O)C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C14H12F3N3O3/c1-2-23-12(21)11-7-10(19-20-11)8-3-5-9(6-4-8)18-13(22)14(15,16)17/h3-7H,2H2,1H3,(H,18,22)(H,19,20)
InChIKeyRYRWKSHEECOPCA-UHFFFAOYSA-N
XLogP2.75
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1H-pyrazole-5-carboxylate (CID 56668304) is ethyl 3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(NC(=O)C(F)(F)F)cc2)n[nH]1.
What is the InChIKey of ethyl 3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1H-pyrazole-5-carboxylate?
The InChIKey is RYRWKSHEECOPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c1-2-23-12(21)11-7-10(19-20-11)8-3-5-9(6-4-8)18-13(22)14(15,16)17/h3-7H,2H2,1H3,(H,18,22)(H,19,20).
What are the key properties of ethyl 3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1H-pyrazole-5-carboxylate?
ethyl 3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1H-pyrazole-5-carboxylate has a molecular weight of 327.26 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 56668304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).