4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile

C18H18N6O2S — CID 156860208

IUPAC4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile
SMILES[H]N=[S@@](=O)(c1ccc(-n2[nH]c(C)c(-c3ccc(C#N)cc3)c2=O)nc1)N(C)C
InChIInChI=1S/C18H18N6O2S/c1-12-17(14-6-4-13(10-19)5-7-14)18(25)24(22-12)16-9-8-15(11-21-16)27(20,26)23(2)3/h4-9,11,20,22H,1-3H3/t27-/m0/s1
InChIKeyOJOBLLBQTYDLCK-MHZLTWQESA-N
MW382.45 g/mol
LogP2.29
Rot. Bonds4

About 4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile

4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile (PubChem CID 156860208) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile
PubChem CID156860208
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile
SMILES[H]N=[S@@](=O)(c1ccc(-n2[nH]c(C)c(-c3ccc(C#N)cc3)c2=O)nc1)N(C)C
InChIInChI=1S/C18H18N6O2S/c1-12-17(14-6-4-13(10-19)5-7-14)18(25)24(22-12)16-9-8-15(11-21-16)27(20,26)23(2)3/h4-9,11,20,22H,1-3H3/t27-/m0/s1
InChIKeyOJOBLLBQTYDLCK-MHZLTWQESA-N
XLogP2.29
TPSA118.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile (CID 156860208) is 4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile is [H]N=[S@@](=O)(c1ccc(-n2[nH]c(C)c(-c3ccc(C#N)cc3)c2=O)nc1)N(C)C.
What is the InChIKey of 4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile?
The InChIKey is OJOBLLBQTYDLCK-MHZLTWQESA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-12-17(14-6-4-13(10-19)5-7-14)18(25)24(22-12)16-9-8-15(11-21-16)27(20,26)23(2)3/h4-9,11,20,22H,1-3H3/t27-/m0/s1.
What are the key properties of 4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile?
4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile has a molecular weight of 382.45 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 156860208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).