(NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine

C22H20N8O — CID 140622894

IUPAC(NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc2nnc(C(C)c3ccc4ncc(-c5cnn(C)c5)cc4c3)n2n1
InChIInChI=1S/C22H20N8O/c1-13(22-26-25-21-7-6-19(14(2)28-31)27-30(21)22)15-4-5-20-16(8-15)9-17(10-23-20)18-11-24-29(3)12-18/h4-13,31H,1-3H3/b28-14+
InChIKeyAIXKHGFKJKCCKY-CCVNUDIWSA-N
MW412.46 g/mol
LogP3.42
Rot. Bonds4

About (NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine

(NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine (PubChem CID 140622894) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is (NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine
PubChem CID140622894
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name(NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc2nnc(C(C)c3ccc4ncc(-c5cnn(C)c5)cc4c3)n2n1
InChIInChI=1S/C22H20N8O/c1-13(22-26-25-21-7-6-19(14(2)28-31)27-30(21)22)15-4-5-20-16(8-15)9-17(10-23-20)18-11-24-29(3)12-18/h4-13,31H,1-3H3/b28-14+
InChIKeyAIXKHGFKJKCCKY-CCVNUDIWSA-N
XLogP3.42
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[1-[3-[(1R)-1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine
CID 140622872
N-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethylidene]hydroxylamine
CID 141370272
1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone
CID 88920277
3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline
CID 59320405
3-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 71097762
3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile
CID 59320279
5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline
CID 123905058
6-[1-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]quinoline
CID 24967301
1-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol
CID 76618478
1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol
CID 136641571
6-[1-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]quinoline
CID 141206075
methyl 3-(1-methylpyrazol-4-yl)quinoline-6-carboxylate
CID 141370295

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine (CID 140622894) is (NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine is C/C(=N\O)c1ccc2nnc(C(C)c3ccc4ncc(-c5cnn(C)c5)cc4c3)n2n1.
What is the InChIKey of (NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine?
The InChIKey is AIXKHGFKJKCCKY-CCVNUDIWSA-N. The full InChI is InChI=1S/C22H20N8O/c1-13(22-26-25-21-7-6-19(14(2)28-31)27-30(21)22)15-4-5-20-16(8-15)9-17(10-23-20)18-11-24-29(3)12-18/h4-13,31H,1-3H3/b28-14+.
What are the key properties of (NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine?
(NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine has a molecular weight of 412.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 140622894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).