ethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate

C24H20F3N3O3 — CID 143941886

IUPACethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(-n3ccc(CC(F)F)n3)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C24H20F3N3O3/c1-2-33-24(32)18-14-29(20-5-3-4-19(25)22(20)23(18)31)13-15-6-8-17(9-7-15)30-11-10-16(28-30)12-21(26)27/h3-11,14,21H,2,12-13H2,1H3
InChIKeyLRNLEGSSRNGQGH-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.36
Rot. Bonds7

About ethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate

ethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 143941886) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is ethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID143941886
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Nameethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(-n3ccc(CC(F)F)n3)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C24H20F3N3O3/c1-2-33-24(32)18-14-29(20-5-3-4-19(25)22(20)23(18)31)13-15-6-8-17(9-7-15)30-11-10-16(28-30)12-21(26)27/h3-11,14,21H,2,12-13H2,1H3
InChIKeyLRNLEGSSRNGQGH-UHFFFAOYSA-N
XLogP4.36
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

1-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24965998
5-Fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967069
5,8-Difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 44816721
5-Fluoro-1-[(2-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 46188031
8-Fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46232368
5-fluoro-1-[(1-methyl-1H-indazol-5-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 54581661
8-Fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225077
5-Fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225111
5,8-Difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225112
5-Fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46232953
5-Fluoro-1-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46232991
5-Fluoro-4-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]quinoline-3-carboxylic acid
CID 46232993

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate (CID 143941886) is ethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(-n3ccc(CC(F)F)n3)cc2)c2cccc(F)c2c1=O.
What is the InChIKey of ethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is LRNLEGSSRNGQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c1-2-33-24(32)18-14-29(20-5-3-4-19(25)22(20)23(18)31)13-15-6-8-17(9-7-15)30-11-10-16(28-30)12-21(26)27/h3-11,14,21H,2,12-13H2,1H3.
What are the key properties of ethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 455.44 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 143941886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).