(2E,4E)-2-ethenyl-5-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]hexa-2,4-dienenitrile

C17H16N4O3S — CID 170021862

IUPAC(2E,4E)-2-ethenyl-5-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]hexa-2,4-dienenitrile
SMILESC=C/C(C#N)=C\C=C(/C)c1c[nH]n(-c2ccc(S(C)(=O)=O)cn2)c1=O
InChIInChI=1S/C17H16N4O3S/c1-4-13(9-18)6-5-12(2)15-11-20-21(17(15)22)16-8-7-14(10-19-16)25(3,23)24/h4-8,10-11,20H,1H2,2-3H3/b12-5+,13-6+
InChIKeyASJZXFYFCZIZNP-BYDSPXIWSA-N
MW356.41 g/mol
LogP2.00
Rot. Bonds5

About (2E,4E)-2-ethenyl-5-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]hexa-2,4-dienenitrile

(2E,4E)-2-ethenyl-5-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]hexa-2,4-dienenitrile (PubChem CID 170021862) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is (2E,4E)-2-ethenyl-5-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-ethenyl-5-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]hexa-2,4-dienenitrile
PubChem CID170021862
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name(2E,4E)-2-ethenyl-5-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]hexa-2,4-dienenitrile
SMILESC=C/C(C#N)=C\C=C(/C)c1c[nH]n(-c2ccc(S(C)(=O)=O)cn2)c1=O
InChIInChI=1S/C17H16N4O3S/c1-4-13(9-18)6-5-12(2)15-11-20-21(17(15)22)16-8-7-14(10-19-16)25(3,23)24/h4-8,10-11,20H,1H2,2-3H3/b12-5+,13-6+
InChIKeyASJZXFYFCZIZNP-BYDSPXIWSA-N
XLogP2.00
TPSA108.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-ethenyl-5-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]hexa-2,4-dienenitrile?
The IUPAC name of (2E,4E)-2-ethenyl-5-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]hexa-2,4-dienenitrile (CID 170021862) is (2E,4E)-2-ethenyl-5-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]hexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-2-ethenyl-5-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]hexa-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-2-ethenyl-5-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]hexa-2,4-dienenitrile is C=C/C(C#N)=C\C=C(/C)c1c[nH]n(-c2ccc(S(C)(=O)=O)cn2)c1=O.
What is the InChIKey of (2E,4E)-2-ethenyl-5-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]hexa-2,4-dienenitrile?
The InChIKey is ASJZXFYFCZIZNP-BYDSPXIWSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-4-13(9-18)6-5-12(2)15-11-20-21(17(15)22)16-8-7-14(10-19-16)25(3,23)24/h4-8,10-11,20H,1H2,2-3H3/b12-5+,13-6+.
What are the key properties of (2E,4E)-2-ethenyl-5-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]hexa-2,4-dienenitrile?
(2E,4E)-2-ethenyl-5-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]hexa-2,4-dienenitrile has a molecular weight of 356.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-ethenyl-5-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]hexa-2,4-dienenitrile is sourced from PubChem (CID 170021862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).