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

C32H45N3O2 — CID 25141397

IUPAC(5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylicosa-5,8,11,14-tetraenamide
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C32H45N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(36)33(3)31-28(2)34(4)35(32(31)37)29-25-22-21-23-26-29/h9-10,12-13,15-16,18-19,21-23,25-26H,5-8,11,14,17,20,24,27H2,1-4H3/b10-9-,13-12-,16-15-,19-18-
InChIKeyHJUXEQPTXUOUOQ-SNPVRQPZSA-N
MW503.73 g/mol
LogP7.59
Rot. Bonds16

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

(5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylicosa-5,8,11,14-tetraenamide (PubChem CID 25141397) has the molecular formula C32H45N3O2 and a molecular weight of 503.73 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylicosa-5,8,11,14-tetraenamide.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylicosa-5,8,11,14-tetraenamide
PubChem CID25141397
Molecular FormulaC32H45N3O2
Molecular Weight503.73 g/mol
Exact Mass503.35
IUPAC Name(5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylicosa-5,8,11,14-tetraenamide
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C32H45N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(36)33(3)31-28(2)34(4)35(32(31)37)29-25-22-21-23-26-29/h9-10,12-13,15-16,18-19,21-23,25-26H,5-8,11,14,17,20,24,27H2,1-4H3/b10-9-,13-12-,16-15-,19-18-
InChIKeyHJUXEQPTXUOUOQ-SNPVRQPZSA-N
XLogP7.59
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 57.59
H-Bond Donors ≤ 50
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)-N-methylicosa-5,8,11,14-tetraenamide?
The IUPAC name of (5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylicosa-5,8,11,14-tetraenamide (CID 25141397) is (5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylicosa-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)-N-methylicosa-5,8,11,14-tetraenamide?
The canonical SMILES for (5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylicosa-5,8,11,14-tetraenamide is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)c1c(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)-N-methylicosa-5,8,11,14-tetraenamide?
The InChIKey is HJUXEQPTXUOUOQ-SNPVRQPZSA-N. The full InChI is InChI=1S/C32H45N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(36)33(3)31-28(2)34(4)35(32(31)37)29-25-22-21-23-26-29/h9-10,12-13,15-16,18-19,21-23,25-26H,5-8,11,14,17,20,24,27H2,1-4H3/b10-9-,13-12-,16-15-,19-18-.
What are the key properties of (5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylicosa-5,8,11,14-tetraenamide?
(5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylicosa-5,8,11,14-tetraenamide has a molecular weight of 503.73 g/mol, XLogP of 7.59, 16 rotatable bonds, 0 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)-N-methylicosa-5,8,11,14-tetraenamide is sourced from PubChem (CID 25141397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).