ethyl 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylate

C22H17F2N3O3 — CID 58297054

IUPACethyl 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(-n3cccn3)cc2)c2c(F)ccc(F)c2c1=O
InChIInChI=1S/C22H17F2N3O3/c1-2-30-22(29)16-13-26(20-18(24)9-8-17(23)19(20)21(16)28)12-14-4-6-15(7-5-14)27-11-3-10-25-27/h3-11,13H,2,12H2,1H3
InChIKeyKSKWTCUQIIEGHG-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.69
Rot. Bonds5

About ethyl 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylate

ethyl 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylate (PubChem CID 58297054) has the molecular formula C22H17F2N3O3 and a molecular weight of 409.39 g/mol. Its IUPAC name is ethyl 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylate
PubChem CID58297054
Molecular FormulaC22H17F2N3O3
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Nameethyl 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(-n3cccn3)cc2)c2c(F)ccc(F)c2c1=O
InChIInChI=1S/C22H17F2N3O3/c1-2-30-22(29)16-13-26(20-18(24)9-8-17(23)19(20)21(16)28)12-14-4-6-15(7-5-14)27-11-3-10-25-27/h3-11,13H,2,12H2,1H3
InChIKeyKSKWTCUQIIEGHG-UHFFFAOYSA-N
XLogP3.69
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylate (CID 58297054) is ethyl 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(-n3cccn3)cc2)c2c(F)ccc(F)c2c1=O.
What is the InChIKey of ethyl 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylate?
The InChIKey is KSKWTCUQIIEGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3/c1-2-30-22(29)16-13-26(20-18(24)9-8-17(23)19(20)21(16)28)12-14-4-6-15(7-5-14)27-11-3-10-25-27/h3-11,13H,2,12H2,1H3.
What are the key properties of ethyl 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylate?
ethyl 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylate has a molecular weight of 409.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylate is sourced from PubChem (CID 58297054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).