1-[(4-ethoxyphenyl)methyl]-5,8-difluoro-3-[1-(1H-pyrazol-5-ylamino)ethenyl]quinolin-4-one

C23H20F2N4O2 — CID 155106805

IUPAC1-[(4-ethoxyphenyl)methyl]-5,8-difluoro-3-[1-(1H-pyrazol-5-ylamino)ethenyl]quinolin-4-one
SMILESC=C(Nc1ccn[nH]1)c1cn(Cc2ccc(OCC)cc2)c2c(F)ccc(F)c2c1=O
InChIInChI=1S/C23H20F2N4O2/c1-3-31-16-6-4-15(5-7-16)12-29-13-17(14(2)27-20-10-11-26-28-20)23(30)21-18(24)8-9-19(25)22(21)29/h4-11,13H,2-3,12H2,1H3,(H2,26,27,28)
InChIKeyQMLZNJZDFFXHKB-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.53
Rot. Bonds7

About 1-[(4-ethoxyphenyl)methyl]-5,8-difluoro-3-[1-(1H-pyrazol-5-ylamino)ethenyl]quinolin-4-one

1-[(4-ethoxyphenyl)methyl]-5,8-difluoro-3-[1-(1H-pyrazol-5-ylamino)ethenyl]quinolin-4-one (PubChem CID 155106805) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-5,8-difluoro-3-[1-(1H-pyrazol-5-ylamino)ethenyl]quinolin-4-one.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-5,8-difluoro-3-[1-(1H-pyrazol-5-ylamino)ethenyl]quinolin-4-one
PubChem CID155106805
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name1-[(4-ethoxyphenyl)methyl]-5,8-difluoro-3-[1-(1H-pyrazol-5-ylamino)ethenyl]quinolin-4-one
SMILESC=C(Nc1ccn[nH]1)c1cn(Cc2ccc(OCC)cc2)c2c(F)ccc(F)c2c1=O
InChIInChI=1S/C23H20F2N4O2/c1-3-31-16-6-4-15(5-7-16)12-29-13-17(14(2)27-20-10-11-26-28-20)23(30)21-18(24)8-9-19(25)22(21)29/h4-11,13H,2-3,12H2,1H3,(H2,26,27,28)
InChIKeyQMLZNJZDFFXHKB-UHFFFAOYSA-N
XLogP4.53
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 68559575
5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxo-N-piperidin-1-ylquinoline-3-carboxamide
CID 71734602
5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 155106723
1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143941862
2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(1H-pyrazol-5-yl)acetamide
CID 22256817
1-benzyl-3-(4-ethoxybenzoyl)-6,8-difluoroquinolin-4-one
CID 2134967
4-[(4-ethoxyphenyl)methyl]-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide
CID 51084970
ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
CID 135072615
2-(4-ethoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]acetamide
CID 38779334
N-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110382620
5-[4-[(4-ethoxyphenyl)methyl]phenyl]-1H-pyrazole
CID 90323208
1-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,2-b]pyridine-3-carboxamide
CID 118002286

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-5,8-difluoro-3-[1-(1H-pyrazol-5-ylamino)ethenyl]quinolin-4-one?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-5,8-difluoro-3-[1-(1H-pyrazol-5-ylamino)ethenyl]quinolin-4-one (CID 155106805) is 1-[(4-ethoxyphenyl)methyl]-5,8-difluoro-3-[1-(1H-pyrazol-5-ylamino)ethenyl]quinolin-4-one.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-5,8-difluoro-3-[1-(1H-pyrazol-5-ylamino)ethenyl]quinolin-4-one?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-5,8-difluoro-3-[1-(1H-pyrazol-5-ylamino)ethenyl]quinolin-4-one is C=C(Nc1ccn[nH]1)c1cn(Cc2ccc(OCC)cc2)c2c(F)ccc(F)c2c1=O.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-5,8-difluoro-3-[1-(1H-pyrazol-5-ylamino)ethenyl]quinolin-4-one?
The InChIKey is QMLZNJZDFFXHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c1-3-31-16-6-4-15(5-7-16)12-29-13-17(14(2)27-20-10-11-26-28-20)23(30)21-18(24)8-9-19(25)22(21)29/h4-11,13H,2-3,12H2,1H3,(H2,26,27,28).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-5,8-difluoro-3-[1-(1H-pyrazol-5-ylamino)ethenyl]quinolin-4-one?
1-[(4-ethoxyphenyl)methyl]-5,8-difluoro-3-[1-(1H-pyrazol-5-ylamino)ethenyl]quinolin-4-one has a molecular weight of 422.44 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-5,8-difluoro-3-[1-(1H-pyrazol-5-ylamino)ethenyl]quinolin-4-one is sourced from PubChem (CID 155106805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).