(5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)icosa-5,8,11,14-tetraenamide

C31H43N3O2 — CID 56951321

IUPAC(5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)icosa-5,8,11,14-tetraenamide
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C31H43N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(35)32-30-27(2)33(3)34(31(30)36)28-24-21-20-22-25-28/h8-9,11-12,14-15,17-18,20-22,24-25H,4-7,10,13,16,19,23,26H2,1-3H3,(H,32,35)/b9-8-,12-11-,15-14-,18-17-
InChIKeyGQGFTACYWTUWFF-GKFVBPDJSA-N
MW489.70 g/mol
LogP7.57
Rot. Bonds16

About (5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)icosa-5,8,11,14-tetraenamide

(5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)icosa-5,8,11,14-tetraenamide (PubChem CID 56951321) has the molecular formula C31H43N3O2 and a molecular weight of 489.70 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)icosa-5,8,11,14-tetraenamide.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)icosa-5,8,11,14-tetraenamide
PubChem CID56951321
Molecular FormulaC31H43N3O2
Molecular Weight489.70 g/mol
Exact Mass489.34
IUPAC Name(5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)icosa-5,8,11,14-tetraenamide
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C31H43N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(35)32-30-27(2)33(3)34(31(30)36)28-24-21-20-22-25-28/h8-9,11-12,14-15,17-18,20-22,24-25H,4-7,10,13,16,19,23,26H2,1-3H3,(H,32,35)/b9-8-,12-11-,15-14-,18-17-
InChIKeyGQGFTACYWTUWFF-GKFVBPDJSA-N
XLogP7.57
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)icosa-5,8,11,14-tetraenamide?
The IUPAC name of (5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)icosa-5,8,11,14-tetraenamide (CID 56951321) is (5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)icosa-5,8,11,14-tetraenamide.
What is the SMILES notation for (5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)icosa-5,8,11,14-tetraenamide?
The canonical SMILES for (5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)icosa-5,8,11,14-tetraenamide is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of (5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)icosa-5,8,11,14-tetraenamide?
The InChIKey is GQGFTACYWTUWFF-GKFVBPDJSA-N. The full InChI is InChI=1S/C31H43N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(35)32-30-27(2)33(3)34(31(30)36)28-24-21-20-22-25-28/h8-9,11-12,14-15,17-18,20-22,24-25H,4-7,10,13,16,19,23,26H2,1-3H3,(H,32,35)/b9-8-,12-11-,15-14-,18-17-.
What are the key properties of (5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)icosa-5,8,11,14-tetraenamide?
(5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)icosa-5,8,11,14-tetraenamide has a molecular weight of 489.70 g/mol, XLogP of 7.57, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)icosa-5,8,11,14-tetraenamide is sourced from PubChem (CID 56951321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).