5-(4-tert-butylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one

C18H23N3O — CID 121499417

IUPAC5-(4-tert-butylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one
SMILESCC(C)(C)c1ccc(-c2c(N3CCCC3)cn[nH]c2=O)cc1
InChIInChI=1S/C18H23N3O/c1-18(2,3)14-8-6-13(7-9-14)16-15(12-19-20-17(16)22)21-10-4-5-11-21/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,22)
InChIKeyAEFDWNDOHUPDOP-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.33
Rot. Bonds2

About 5-(4-tert-butylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one

5-(4-tert-butylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one (PubChem CID 121499417) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one
PubChem CID121499417
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name5-(4-tert-butylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one
SMILESCC(C)(C)c1ccc(-c2c(N3CCCC3)cn[nH]c2=O)cc1
InChIInChI=1S/C18H23N3O/c1-18(2,3)14-8-6-13(7-9-14)16-15(12-19-20-17(16)22)21-10-4-5-11-21/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,22)
InChIKeyAEFDWNDOHUPDOP-UHFFFAOYSA-N
XLogP3.33
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one?
The IUPAC name of 5-(4-tert-butylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one (CID 121499417) is 5-(4-tert-butylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one?
The canonical SMILES for 5-(4-tert-butylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one is CC(C)(C)c1ccc(-c2c(N3CCCC3)cn[nH]c2=O)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one?
The InChIKey is AEFDWNDOHUPDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-18(2,3)14-8-6-13(7-9-14)16-15(12-19-20-17(16)22)21-10-4-5-11-21/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,22).
What are the key properties of 5-(4-tert-butylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one?
5-(4-tert-butylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one has a molecular weight of 297.40 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one is sourced from PubChem (CID 121499417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).