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

C23H18F3N3O3 — CID 44816890

IUPACethyl 1-[[4-[3-(difluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(-n3ccc(C(F)F)n3)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C23H18F3N3O3/c1-2-32-23(31)16-13-28(19-5-3-4-17(24)20(19)21(16)30)12-14-6-8-15(9-7-14)29-11-10-18(27-29)22(25)26/h3-11,13,22H,2,12H2,1H3
InChIKeyRVILXVJGYMFYCO-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.49
Rot. Bonds6

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

ethyl 1-[[4-[3-(difluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 44816890) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is ethyl 1-[[4-[3-(difluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[3-(difluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID44816890
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC Nameethyl 1-[[4-[3-(difluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(-n3ccc(C(F)F)n3)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C23H18F3N3O3/c1-2-32-23(31)16-13-28(19-5-3-4-17(24)20(19)21(16)30)12-14-6-8-15(9-7-14)29-11-10-18(27-29)22(25)26/h3-11,13,22H,2,12H2,1H3
InChIKeyRVILXVJGYMFYCO-UHFFFAOYSA-N
XLogP4.49
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[3-(difluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[[4-[3-(difluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate (CID 44816890) is ethyl 1-[[4-[3-(difluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[3-(difluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[[4-[3-(difluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(-n3ccc(C(F)F)n3)cc2)c2cccc(F)c2c1=O.
What is the InChIKey of ethyl 1-[[4-[3-(difluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is RVILXVJGYMFYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c1-2-32-23(31)16-13-28(19-5-3-4-17(24)20(19)21(16)30)12-14-6-8-15(9-7-14)29-11-10-18(27-29)22(25)26/h3-11,13,22H,2,12H2,1H3.
What are the key properties of ethyl 1-[[4-[3-(difluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-[[4-[3-(difluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 441.41 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[3-(difluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 44816890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).