N-[2,4-di(propan-2-yl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide

C25H29N3O3 — CID 46436516

IUPACN-[2,4-di(propan-2-yl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)c(C(C)C)c1
InChIInChI=1S/C25H29N3O3/c1-17(2)19-10-11-22(21(16-19)18(3)4)26-25(30)23-12-13-24(29)28(27-23)14-15-31-20-8-6-5-7-9-20/h5-13,16-18H,14-15H2,1-4H3,(H,26,30)
InChIKeyKSDFEJXUEOGXFC-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.82
Rot. Bonds8

About N-[2,4-di(propan-2-yl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide

N-[2,4-di(propan-2-yl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide (PubChem CID 46436516) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[2,4-di(propan-2-yl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2,4-di(propan-2-yl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
PubChem CID46436516
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN-[2,4-di(propan-2-yl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)c(C(C)C)c1
InChIInChI=1S/C25H29N3O3/c1-17(2)19-10-11-22(21(16-19)18(3)4)26-25(30)23-12-13-24(29)28(27-23)14-15-31-20-8-6-5-7-9-20/h5-13,16-18H,14-15H2,1-4H3,(H,26,30)
InChIKeyKSDFEJXUEOGXFC-UHFFFAOYSA-N
XLogP4.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-di(propan-2-yl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide?
The IUPAC name of N-[2,4-di(propan-2-yl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide (CID 46436516) is N-[2,4-di(propan-2-yl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide.
What is the SMILES notation for N-[2,4-di(propan-2-yl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide?
The canonical SMILES for N-[2,4-di(propan-2-yl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide is CC(C)c1ccc(NC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)c(C(C)C)c1.
What is the InChIKey of N-[2,4-di(propan-2-yl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide?
The InChIKey is KSDFEJXUEOGXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17(2)19-10-11-22(21(16-19)18(3)4)26-25(30)23-12-13-24(29)28(27-23)14-15-31-20-8-6-5-7-9-20/h5-13,16-18H,14-15H2,1-4H3,(H,26,30).
What are the key properties of N-[2,4-di(propan-2-yl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide?
N-[2,4-di(propan-2-yl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-di(propan-2-yl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 46436516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).