methyl 1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazole-3-carboxylate

C14H12F3N3O4 — CID 5299238

IUPACmethyl 1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C14H12F3N3O4/c1-23-13(22)11-6-7-20(19-11)8-12(21)18-9-2-4-10(5-3-9)24-14(15,16)17/h2-7H,8H2,1H3,(H,18,21)
InChIKeyJRLABWRLAQSMLP-UHFFFAOYSA-N
MW343.26 g/mol
LogP2.21
Rot. Bonds5

About methyl 1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazole-3-carboxylate

methyl 1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazole-3-carboxylate (PubChem CID 5299238) has the molecular formula C14H12F3N3O4 and a molecular weight of 343.26 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazole-3-carboxylate
PubChem CID5299238
Molecular FormulaC14H12F3N3O4
Molecular Weight343.26 g/mol
Exact Mass343.08
IUPAC Namemethyl 1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C14H12F3N3O4/c1-23-13(22)11-6-7-20(19-11)8-12(21)18-9-2-4-10(5-3-9)24-14(15,16)17/h2-7H,8H2,1H3,(H,18,21)
InChIKeyJRLABWRLAQSMLP-UHFFFAOYSA-N
XLogP2.21
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazole-3-carboxylate (CID 5299238) is methyl 1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazole-3-carboxylate is COC(=O)c1ccn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of methyl 1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazole-3-carboxylate?
The InChIKey is JRLABWRLAQSMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4/c1-23-13(22)11-6-7-20(19-11)8-12(21)18-9-2-4-10(5-3-9)24-14(15,16)17/h2-7H,8H2,1H3,(H,18,21).
What are the key properties of methyl 1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazole-3-carboxylate?
methyl 1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazole-3-carboxylate has a molecular weight of 343.26 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 5299238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).