(4R)-4-methyl-3-[4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one

C18H21N3O2 — CID 23647032

IUPAC(4R)-4-methyl-3-[4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1=C(Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)CCCC1=O
InChIInChI=1S/C18H21N3O2/c1-11-10-17(23)20-21-18(11)13-6-8-14(9-7-13)19-15-4-3-5-16(22)12(15)2/h6-9,11,19H,3-5,10H2,1-2H3,(H,20,23)/t11-/m1/s1
InChIKeyFGECETOGIKDEKR-LLVKDONJSA-N
MW311.38 g/mol
LogP2.99
Rot. Bonds3

About (4R)-4-methyl-3-[4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one

(4R)-4-methyl-3-[4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 23647032) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (4R)-4-methyl-3-[4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4R)-4-methyl-3-[4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID23647032
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(4R)-4-methyl-3-[4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1=C(Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)CCCC1=O
InChIInChI=1S/C18H21N3O2/c1-11-10-17(23)20-21-18(11)13-6-8-14(9-7-13)19-15-4-3-5-16(22)12(15)2/h6-9,11,19H,3-5,10H2,1-2H3,(H,20,23)/t11-/m1/s1
InChIKeyFGECETOGIKDEKR-LLVKDONJSA-N
XLogP2.99
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-3-[4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4R)-4-methyl-3-[4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 23647032) is (4R)-4-methyl-3-[4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4R)-4-methyl-3-[4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4R)-4-methyl-3-[4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one is CC1=C(Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)CCCC1=O.
What is the InChIKey of (4R)-4-methyl-3-[4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is FGECETOGIKDEKR-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-11-10-17(23)20-21-18(11)13-6-8-14(9-7-13)19-15-4-3-5-16(22)12(15)2/h6-9,11,19H,3-5,10H2,1-2H3,(H,20,23)/t11-/m1/s1.
What are the key properties of (4R)-4-methyl-3-[4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
(4R)-4-methyl-3-[4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 311.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-3-[4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 23647032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).