4-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-[3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyridazin-3-one

C22H30N6O3 — CID 123511560

IUPAC4-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-[3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyridazin-3-one
SMILESCOc1ccc(C(C)C(C)COc2cc(NCc3nn(C)cc3C)c(=O)n(C)n2)nc1
InChIInChI=1S/C22H30N6O3/c1-14-12-27(4)25-20(14)11-24-19-9-21(26-28(5)22(19)29)31-13-15(2)16(3)18-8-7-17(30-6)10-23-18/h7-10,12,15-16,24H,11,13H2,1-6H3
InChIKeyGTVAJTBNZWAAJO-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.66
Rot. Bonds9

About 4-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-[3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyridazin-3-one

4-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-[3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyridazin-3-one (PubChem CID 123511560) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-[3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-[3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyridazin-3-one
PubChem CID123511560
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name4-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-[3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyridazin-3-one
SMILESCOc1ccc(C(C)C(C)COc2cc(NCc3nn(C)cc3C)c(=O)n(C)n2)nc1
InChIInChI=1S/C22H30N6O3/c1-14-12-27(4)25-20(14)11-24-19-9-21(26-28(5)22(19)29)31-13-15(2)16(3)18-8-7-17(30-6)10-23-18/h7-10,12,15-16,24H,11,13H2,1-6H3
InChIKeyGTVAJTBNZWAAJO-UHFFFAOYSA-N
XLogP2.66
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-[3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyridazin-3-one?
The IUPAC name of 4-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-[3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyridazin-3-one (CID 123511560) is 4-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-[3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-[3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyridazin-3-one?
The canonical SMILES for 4-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-[3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyridazin-3-one is COc1ccc(C(C)C(C)COc2cc(NCc3nn(C)cc3C)c(=O)n(C)n2)nc1.
What is the InChIKey of 4-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-[3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyridazin-3-one?
The InChIKey is GTVAJTBNZWAAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-14-12-27(4)25-20(14)11-24-19-9-21(26-28(5)22(19)29)31-13-15(2)16(3)18-8-7-17(30-6)10-23-18/h7-10,12,15-16,24H,11,13H2,1-6H3.
What are the key properties of 4-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-[3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyridazin-3-one?
4-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-[3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyridazin-3-one has a molecular weight of 426.52 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-[3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyridazin-3-one is sourced from PubChem (CID 123511560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).