4-(5-tert-butyl-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]piperazin-2-one

C20H27FN4O2 — CID 138484408

IUPAC4-(5-tert-butyl-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]piperazin-2-one
SMILESCc1cc(F)ccc1CN1CCN(C2=C(C(C)(C)C)C(O)NN=C2)CC1=O
InChIInChI=1S/C20H27FN4O2/c1-13-9-15(21)6-5-14(13)11-25-8-7-24(12-17(25)26)16-10-22-23-19(27)18(16)20(2,3)4/h5-6,9-10,19,23,27H,7-8,11-12H2,1-4H3
InChIKeyMZXKXICXEITFOL-UHFFFAOYSA-N
MW374.46 g/mol
LogP1.99
Rot. Bonds3

About 4-(5-tert-butyl-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]piperazin-2-one

4-(5-tert-butyl-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]piperazin-2-one (PubChem CID 138484408) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 4-(5-tert-butyl-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(5-tert-butyl-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]piperazin-2-one
PubChem CID138484408
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name4-(5-tert-butyl-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]piperazin-2-one
SMILESCc1cc(F)ccc1CN1CCN(C2=C(C(C)(C)C)C(O)NN=C2)CC1=O
InChIInChI=1S/C20H27FN4O2/c1-13-9-15(21)6-5-14(13)11-25-8-7-24(12-17(25)26)16-10-22-23-19(27)18(16)20(2,3)4/h5-6,9-10,19,23,27H,7-8,11-12H2,1-4H3
InChIKeyMZXKXICXEITFOL-UHFFFAOYSA-N
XLogP1.99
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-(5-tert-butyl-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]piperazin-2-one (CID 138484408) is 4-(5-tert-butyl-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-(5-tert-butyl-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-(5-tert-butyl-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]piperazin-2-one is Cc1cc(F)ccc1CN1CCN(C2=C(C(C)(C)C)C(O)NN=C2)CC1=O.
What is the InChIKey of 4-(5-tert-butyl-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]piperazin-2-one?
The InChIKey is MZXKXICXEITFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-13-9-15(21)6-5-14(13)11-25-8-7-24(12-17(25)26)16-10-22-23-19(27)18(16)20(2,3)4/h5-6,9-10,19,23,27H,7-8,11-12H2,1-4H3.
What are the key properties of 4-(5-tert-butyl-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]piperazin-2-one?
4-(5-tert-butyl-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]piperazin-2-one has a molecular weight of 374.46 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 138484408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).