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

C16H14F3N3O2 — CID 94819717

IUPAC2-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(C[C@@H](O)c2ccccc2C(F)(F)F)c(=O)c(C#N)c1C
InChIInChI=1S/C16H14F3N3O2/c1-9-10(2)21-22(15(24)12(9)7-20)8-14(23)11-5-3-4-6-13(11)16(17,18)19/h3-6,14,23H,8H2,1-2H3/t14-/m1/s1
InChIKeyQWJKGGXMZPGAHS-CQSZACIVSA-N
MW337.30 g/mol
LogP2.48
Rot. Bonds3

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

2-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 94819717) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID94819717
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name2-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(C[C@@H](O)c2ccccc2C(F)(F)F)c(=O)c(C#N)c1C
InChIInChI=1S/C16H14F3N3O2/c1-9-10(2)21-22(15(24)12(9)7-20)8-14(23)11-5-3-4-6-13(11)16(17,18)19/h3-6,14,23H,8H2,1-2H3/t14-/m1/s1
InChIKeyQWJKGGXMZPGAHS-CQSZACIVSA-N
XLogP2.48
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 94819717) is 2-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1nn(C[C@@H](O)c2ccccc2C(F)(F)F)c(=O)c(C#N)c1C.
What is the InChIKey of 2-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is QWJKGGXMZPGAHS-CQSZACIVSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c1-9-10(2)21-22(15(24)12(9)7-20)8-14(23)11-5-3-4-6-13(11)16(17,18)19/h3-6,14,23H,8H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 337.30 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 94819717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).