N-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide

C35H50N4O3 — CID 135996796

IUPACN-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(O)c(NC)c1
InChIInChI=1S/C35H50N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-33(41)37-34-30(26-28-24-25-32(40)31(27-28)36-2)35(42)39(38-34)29-21-18-17-19-22-29/h17-19,21-22,24-27,36,40H,3-16,20,23H2,1-2H3,(H,37,38,41)/b30-26-
InChIKeyYLPBOCUWWSOTOO-BXVZCJGGSA-N
MW574.81 g/mol
LogP8.56
Rot. Bonds19

About N-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide

N-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide (PubChem CID 135996796) has the molecular formula C35H50N4O3 and a molecular weight of 574.81 g/mol. Its IUPAC name is N-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide.

Molecular Properties

Compound NameN-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide
PubChem CID135996796
Molecular FormulaC35H50N4O3
Molecular Weight574.81 g/mol
Exact Mass574.39
IUPAC NameN-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(O)c(NC)c1
InChIInChI=1S/C35H50N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-33(41)37-34-30(26-28-24-25-32(40)31(27-28)36-2)35(42)39(38-34)29-21-18-17-19-22-29/h17-19,21-22,24-27,36,40H,3-16,20,23H2,1-2H3,(H,37,38,41)/b30-26-
InChIKeyYLPBOCUWWSOTOO-BXVZCJGGSA-N
XLogP8.56
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 154229841
N-(2-hydroxy-5-phenylphenyl)octanamide
CID 155558351
(Z)-N-(2-hydroxyphenyl)octadec-9-enamide
CID 52916764
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N-[4-[(E)-2-phenylethenyl]phenyl]dodecanamide
CID 127035783
N-(4-hydroxy-3-methylphenyl)tetradecanamide
CID 91054297
4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76574437
4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3580926
N-(3-hydroxyphenyl)nonadecanamide
CID 19039287
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492

Frequently Asked Questions

What is the IUPAC name of N-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide?
The IUPAC name of N-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide (CID 135996796) is N-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide.
What is the SMILES notation for N-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide?
The canonical SMILES for N-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(O)c(NC)c1.
What is the InChIKey of N-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide?
The InChIKey is YLPBOCUWWSOTOO-BXVZCJGGSA-N. The full InChI is InChI=1S/C35H50N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-33(41)37-34-30(26-28-24-25-32(40)31(27-28)36-2)35(42)39(38-34)29-21-18-17-19-22-29/h17-19,21-22,24-27,36,40H,3-16,20,23H2,1-2H3,(H,37,38,41)/b30-26-.
What are the key properties of N-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide?
N-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide has a molecular weight of 574.81 g/mol, XLogP of 8.56, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide is sourced from PubChem (CID 135996796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).