(5E)-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile

C31H32N4O2S — CID 19110131

IUPAC(5E)-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(SCC)cc2)C1=O
InChIInChI=1S/C31H32N4O2S/c1-4-6-7-11-18-34-30(36)27(22(3)28(20-32)31(34)37)19-24-21-35(25-12-9-8-10-13-25)33-29(24)23-14-16-26(17-15-23)38-5-2/h8-10,12-17,19,21H,4-7,11,18H2,1-3H3/b27-19+
InChIKeyGQCILDRXBOEPQX-ZXVVBBHZSA-N
MW524.69 g/mol
LogP6.82
Rot. Bonds10

About (5E)-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110131) has the molecular formula C31H32N4O2S and a molecular weight of 524.69 g/mol. Its IUPAC name is (5E)-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19110131
Molecular FormulaC31H32N4O2S
Molecular Weight524.69 g/mol
Exact Mass524.22
IUPAC Name(5E)-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(SCC)cc2)C1=O
InChIInChI=1S/C31H32N4O2S/c1-4-6-7-11-18-34-30(36)27(22(3)28(20-32)31(34)37)19-24-21-35(25-12-9-8-10-13-25)33-29(24)23-14-16-26(17-15-23)38-5-2/h8-10,12-17,19,21H,4-7,11,18H2,1-3H3/b27-19+
InChIKeyGQCILDRXBOEPQX-ZXVVBBHZSA-N
XLogP6.82
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19110131) is (5E)-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(SCC)cc2)C1=O.
What is the InChIKey of (5E)-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is GQCILDRXBOEPQX-ZXVVBBHZSA-N. The full InChI is InChI=1S/C31H32N4O2S/c1-4-6-7-11-18-34-30(36)27(22(3)28(20-32)31(34)37)19-24-21-35(25-12-9-8-10-13-25)33-29(24)23-14-16-26(17-15-23)38-5-2/h8-10,12-17,19,21H,4-7,11,18H2,1-3H3/b27-19+.
What are the key properties of (5E)-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 524.69 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).