6-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one

C21H20N6O3 — CID 129066806

IUPAC6-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one
SMILESCOc1cc(OC)cc(-n2nc(-c3cc(-c4cnn(C)c4)cnc3N)ccc2=O)c1
InChIInChI=1S/C21H20N6O3/c1-26-12-14(11-24-26)13-6-18(21(22)23-10-13)19-4-5-20(28)27(25-19)15-7-16(29-2)9-17(8-15)30-3/h4-12H,1-3H3,(H2,22,23)
InChIKeyANRDBTWHHHRDGH-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.29
Rot. Bonds5

About 6-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one

6-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one (PubChem CID 129066806) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 6-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one
PubChem CID129066806
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name6-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one
SMILESCOc1cc(OC)cc(-n2nc(-c3cc(-c4cnn(C)c4)cnc3N)ccc2=O)c1
InChIInChI=1S/C21H20N6O3/c1-26-12-14(11-24-26)13-6-18(21(22)23-10-13)19-4-5-20(28)27(25-19)15-7-16(29-2)9-17(8-15)30-3/h4-12H,1-3H3,(H2,22,23)
InChIKeyANRDBTWHHHRDGH-UHFFFAOYSA-N
XLogP2.29
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-chloro-N-(3,5-dimethoxyphenyl)benzamide
CID 155545262
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide
CID 155547382
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155555824
US10208024, Example 41
CID 129057375
N-(3-methoxyphenyl)-6-(1H-pyrazol-1-yl)nicotinamide
CID 4298773
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-methoxybenzamide
CID 155529052
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)benzamide
CID 155536550
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide
CID 155538640
Plasma kallikrein-IN-3
CID 56836258
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 56836927
US10040790, Example 8
CID 86300847
US10040790, Example 9
CID 86300849

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
The IUPAC name of 6-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one (CID 129066806) is 6-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 6-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
The canonical SMILES for 6-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one is COc1cc(OC)cc(-n2nc(-c3cc(-c4cnn(C)c4)cnc3N)ccc2=O)c1.
What is the InChIKey of 6-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
The InChIKey is ANRDBTWHHHRDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-26-12-14(11-24-26)13-6-18(21(22)23-10-13)19-4-5-20(28)27(25-19)15-7-16(29-2)9-17(8-15)30-3/h4-12H,1-3H3,(H2,22,23).
What are the key properties of 6-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one?
6-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one has a molecular weight of 404.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 129066806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).