5-(3-tert-butyl-5-methylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one

C19H25N3O — CID 121496859

IUPAC5-(3-tert-butyl-5-methylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one
SMILESCc1cc(-c2c(N3CCCC3)cn[nH]c2=O)cc(C(C)(C)C)c1
InChIInChI=1S/C19H25N3O/c1-13-9-14(11-15(10-13)19(2,3)4)17-16(12-20-21-18(17)23)22-7-5-6-8-22/h9-12H,5-8H2,1-4H3,(H,21,23)
InChIKeyYFEQTGICZGIEQE-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.64
Rot. Bonds2

About 5-(3-tert-butyl-5-methylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one

5-(3-tert-butyl-5-methylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one (PubChem CID 121496859) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 5-(3-tert-butyl-5-methylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(3-tert-butyl-5-methylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one
PubChem CID121496859
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name5-(3-tert-butyl-5-methylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one
SMILESCc1cc(-c2c(N3CCCC3)cn[nH]c2=O)cc(C(C)(C)C)c1
InChIInChI=1S/C19H25N3O/c1-13-9-14(11-15(10-13)19(2,3)4)17-16(12-20-21-18(17)23)22-7-5-6-8-22/h9-12H,5-8H2,1-4H3,(H,21,23)
InChIKeyYFEQTGICZGIEQE-UHFFFAOYSA-N
XLogP3.64
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butyl-5-methylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one?
The IUPAC name of 5-(3-tert-butyl-5-methylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one (CID 121496859) is 5-(3-tert-butyl-5-methylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one.
What is the SMILES notation for 5-(3-tert-butyl-5-methylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one?
The canonical SMILES for 5-(3-tert-butyl-5-methylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one is Cc1cc(-c2c(N3CCCC3)cn[nH]c2=O)cc(C(C)(C)C)c1.
What is the InChIKey of 5-(3-tert-butyl-5-methylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one?
The InChIKey is YFEQTGICZGIEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-13-9-14(11-15(10-13)19(2,3)4)17-16(12-20-21-18(17)23)22-7-5-6-8-22/h9-12H,5-8H2,1-4H3,(H,21,23).
What are the key properties of 5-(3-tert-butyl-5-methylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one?
5-(3-tert-butyl-5-methylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one has a molecular weight of 311.43 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butyl-5-methylphenyl)-4-pyrrolidin-1-yl-1H-pyridazin-6-one is sourced from PubChem (CID 121496859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).