6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine

C21H21FN7+ — CID 143662517

IUPAC6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine
SMILES[H]/N=C(/Cc1cc2cc(-c3cnn(C)c3)cnc2cc1F)[n+]1nc(CC)ccc1N
InChIInChI=1S/C21H20FN7/c1-3-17-4-5-20(23)29(27-17)21(24)8-13-6-14-7-15(16-11-26-28(2)12-16)10-25-19(14)9-18(13)22/h4-7,9-12,23-24H,3,8H2,1-2H3/p+1/b24-21-
InChIKeyYVXWPMXHNVEXFJ-FLFQWRMESA-O
MW390.45 g/mol
LogP2.67
Rot. Bonds4

About 6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine

6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine (PubChem CID 143662517) has the molecular formula C21H21FN7+ and a molecular weight of 390.45 g/mol. Its IUPAC name is 6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine.

Molecular Properties

Compound Name6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine
PubChem CID143662517
Molecular FormulaC21H21FN7+
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine
SMILES[H]/N=C(/Cc1cc2cc(-c3cnn(C)c3)cnc2cc1F)[n+]1nc(CC)ccc1N
InChIInChI=1S/C21H20FN7/c1-3-17-4-5-20(23)29(27-17)21(24)8-13-6-14-7-15(16-11-26-28(2)12-16)10-25-19(14)9-18(13)22/h4-7,9-12,23-24H,3,8H2,1-2H3/p+1/b24-21-
InChIKeyYVXWPMXHNVEXFJ-FLFQWRMESA-O
XLogP2.67
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-6-methylpyridazin-3-imine
CID 70665637
2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine
CID 143662502
1-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[4,5-b]pyridine
CID 121339192
6-[[5-(cyclopropylmethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-7-fluoro-3-(1-methylpyrazol-4-yl)quinoline
CID 141473573
7-fluoro-3-(1-methylpyrazol-4-yl)-6-[1-[6-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]quinoline
CID 141456392
[3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate
CID 143663006
7-fluoro-3-(1-methylpyrazol-4-yl)-6-[1-[6-(4-methylsulfanylphenyl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]quinoline
CID 141456409
N-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]-2-pyridin-4-ylacetamide
CID 138590612
N-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethylidene]hydroxylamine
CID 141370272
2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine
CID 143662489
methyl 3-(1-methylpyrazol-4-yl)quinoline-6-carboxylate
CID 141370295
2-ethyl-4-(1-methylpyrazol-4-yl)aniline
CID 81288941

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine?
The IUPAC name of 6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine (CID 143662517) is 6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine.
What is the SMILES notation for 6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine?
The canonical SMILES for 6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine is [H]/N=C(/Cc1cc2cc(-c3cnn(C)c3)cnc2cc1F)[n+]1nc(CC)ccc1N.
What is the InChIKey of 6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine?
The InChIKey is YVXWPMXHNVEXFJ-FLFQWRMESA-O. The full InChI is InChI=1S/C21H20FN7/c1-3-17-4-5-20(23)29(27-17)21(24)8-13-6-14-7-15(16-11-26-28(2)12-16)10-25-19(14)9-18(13)22/h4-7,9-12,23-24H,3,8H2,1-2H3/p+1/b24-21-.
What are the key properties of 6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine?
6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine has a molecular weight of 390.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine is sourced from PubChem (CID 143662517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).