4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene

C22H26ClN5O2 — CID 168963060

IUPAC4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene
SMILESC=C.Cn1ccc(-c2ccc(-n3ncc(NCC4CCCOC4)c(Cl)c3=O)cc2)n1
InChIInChI=1S/C20H22ClN5O2.C2H4/c1-25-9-8-17(24-25)15-4-6-16(7-5-15)26-20(27)19(21)18(12-23-26)22-11-14-3-2-10-28-13-14;1-2/h4-9,12,14,22H,2-3,10-11,13H2,1H3;1-2H2
InChIKeyOOPDAOVNYALFBP-UHFFFAOYSA-N
MW427.94 g/mol
LogP3.93
Rot. Bonds5

About 4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene

4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene (PubChem CID 168963060) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene.

Molecular Properties

Compound Name4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene
PubChem CID168963060
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Name4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene
SMILESC=C.Cn1ccc(-c2ccc(-n3ncc(NCC4CCCOC4)c(Cl)c3=O)cc2)n1
InChIInChI=1S/C20H22ClN5O2.C2H4/c1-25-9-8-17(24-25)15-4-6-16(7-5-15)26-20(27)19(21)18(12-23-26)22-11-14-3-2-10-28-13-14;1-2/h4-9,12,14,22H,2-3,10-11,13H2,1H3;1-2H2
InChIKeyOOPDAOVNYALFBP-UHFFFAOYSA-N
XLogP3.93
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene?
The IUPAC name of 4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene (CID 168963060) is 4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene.
What is the SMILES notation for 4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene?
The canonical SMILES for 4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene is C=C.Cn1ccc(-c2ccc(-n3ncc(NCC4CCCOC4)c(Cl)c3=O)cc2)n1.
What is the InChIKey of 4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene?
The InChIKey is OOPDAOVNYALFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2.C2H4/c1-25-9-8-17(24-25)15-4-6-16(7-5-15)26-20(27)19(21)18(12-23-26)22-11-14-3-2-10-28-13-14;1-2/h4-9,12,14,22H,2-3,10-11,13H2,1H3;1-2H2.
What are the key properties of 4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene?
4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene has a molecular weight of 427.94 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene is sourced from PubChem (CID 168963060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).