2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C19H23N3O2 — CID 94386833

IUPAC2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(C[C@H](O)c2ccc(CC(C)C)cc2)c(=O)c(C#N)c1C
InChIInChI=1S/C19H23N3O2/c1-12(2)9-15-5-7-16(8-6-15)18(23)11-22-19(24)17(10-20)13(3)14(4)21-22/h5-8,12,18,23H,9,11H2,1-4H3/t18-/m0/s1
InChIKeyHJVPGIXDHZTTNK-SFHVURJKSA-N
MW325.41 g/mol
LogP2.66
Rot. Bonds5

About 2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 94386833) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID94386833
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(C[C@H](O)c2ccc(CC(C)C)cc2)c(=O)c(C#N)c1C
InChIInChI=1S/C19H23N3O2/c1-12(2)9-15-5-7-16(8-6-15)18(23)11-22-19(24)17(10-20)13(3)14(4)21-22/h5-8,12,18,23H,9,11H2,1-4H3/t18-/m0/s1
InChIKeyHJVPGIXDHZTTNK-SFHVURJKSA-N
XLogP2.66
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-hydroxy-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile
CID 9818684
2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile
CID 95325605
5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile
CID 95341794
1-[(2R)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]-6-oxopyridazine-3-carboxamide
CID 96108520
(3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one
CID 163605527
2-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 36077550
2-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 36077551
2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 36077573
2-[2-(2-Fluorophenyl)-2-hydroxyethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 45807654
2-[2-Hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 51091062
6-(4-Fluorophenyl)-2-(2-hydroxy-2-phenylethyl)pyridazin-3-one
CID 51103374
6-Cyclopropyl-2-[2-(3-fluorophenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one
CID 53506558

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 94386833) is 2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1nn(C[C@H](O)c2ccc(CC(C)C)cc2)c(=O)c(C#N)c1C.
What is the InChIKey of 2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is HJVPGIXDHZTTNK-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-12(2)9-15-5-7-16(8-6-15)18(23)11-22-19(24)17(10-20)13(3)14(4)21-22/h5-8,12,18,23H,9,11H2,1-4H3/t18-/m0/s1.
What are the key properties of 2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 325.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 94386833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).