1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C21H24FN5O3 — CID 23042971

IUPAC1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)C(c4ccn(C)n4)C3)cc21
InChIInChI=1S/C21H24FN5O3/c1-4-26-11-14(21(29)30)20(28)13-9-15(22)18(10-17(13)26)27-8-7-24(2)19(12-27)16-5-6-25(3)23-16/h5-6,9-11,19H,4,7-8,12H2,1-3H3,(H,29,30)
InChIKeyZJEXPUWOCQBCKO-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.09
Rot. Bonds4

About 1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 23042971) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID23042971
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)C(c4ccn(C)n4)C3)cc21
InChIInChI=1S/C21H24FN5O3/c1-4-26-11-14(21(29)30)20(28)13-9-15(22)18(10-17(13)26)27-8-7-24(2)19(12-27)16-5-6-25(3)23-16/h5-6,9-11,19H,4,7-8,12H2,1-3H3,(H,29,30)
InChIKeyZJEXPUWOCQBCKO-UHFFFAOYSA-N
XLogP2.09
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]quinolin-4-one
CID 23042973
1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839385
1-ethyl-6-fluoro-7-[4-methyl-3-(3-methyl-1-benzothiophen-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839364
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
1-ethyl-6-fluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21289019
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
7-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 9291696
1-ethyl-6-fluoro-4-oxo-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline-3-carboxylic acid
CID 15097881
7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14795805
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 23042971) is 1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)C(c4ccn(C)n4)C3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ZJEXPUWOCQBCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3/c1-4-26-11-14(21(29)30)20(28)13-9-15(22)18(10-17(13)26)27-8-7-24(2)19(12-27)16-5-6-25(3)23-16/h5-6,9-11,19H,4,7-8,12H2,1-3H3,(H,29,30).
What are the key properties of 1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 413.45 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23042971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).