ethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate

C23H18F3N3O4 — CID 67617317

IUPACethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H18F3N3O4/c1-2-32-22(31)19-20(28-18-6-4-3-5-17(18)21(19)30)15-11-27-29(13-15)12-14-7-9-16(10-8-14)33-23(24,25)26/h3-11,13H,2,12H2,1H3,(H,28,30)
InChIKeyYJNCBSSSSOHZMD-UHFFFAOYSA-N
MW457.41 g/mol
LogP4.52
Rot. Bonds6

About ethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate

ethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate (PubChem CID 67617317) has the molecular formula C23H18F3N3O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is ethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate
PubChem CID67617317
Molecular FormulaC23H18F3N3O4
Molecular Weight457.41 g/mol
Exact Mass457.12
IUPAC Nameethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H18F3N3O4/c1-2-32-22(31)19-20(28-18-6-4-3-5-17(18)21(19)30)15-11-27-29(13-15)12-14-7-9-16(10-8-14)33-23(24,25)26/h3-11,13H,2,12H2,1H3,(H,28,30)
InChIKeyYJNCBSSSSOHZMD-UHFFFAOYSA-N
XLogP4.52
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate (CID 67617317) is ethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate is CCOC(=O)c1c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2ccccc2c1=O.
What is the InChIKey of ethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate?
The InChIKey is YJNCBSSSSOHZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4/c1-2-32-22(31)19-20(28-18-6-4-3-5-17(18)21(19)30)15-11-27-29(13-15)12-14-7-9-16(10-8-14)33-23(24,25)26/h3-11,13H,2,12H2,1H3,(H,28,30).
What are the key properties of ethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate?
ethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate has a molecular weight of 457.41 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate is sourced from PubChem (CID 67617317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).