N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide

C33H46N4O2 — CID 51061304

IUPACN-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C33H46N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-32(38)35-34-26-29-27-37(30-19-16-15-17-20-30)36-33(29)28-22-24-31(39-2)25-23-28/h15-17,19-20,22-27H,3-14,18,21H2,1-2H3,(H,35,38)/b34-26+
InChIKeyXHWLPTLTVQZCLG-JJNGWGCYSA-N
MW530.76 g/mol
LogP8.48
Rot. Bonds19

About N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide

N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide (PubChem CID 51061304) has the molecular formula C33H46N4O2 and a molecular weight of 530.76 g/mol. Its IUPAC name is N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide.

Molecular Properties

Compound NameN-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide
PubChem CID51061304
Molecular FormulaC33H46N4O2
Molecular Weight530.76 g/mol
Exact Mass530.36
IUPAC NameN-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C33H46N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-32(38)35-34-26-29-27-37(30-19-16-15-17-20-30)36-33(29)28-22-24-31(39-2)25-23-28/h15-17,19-20,22-27H,3-14,18,21H2,1-2H3,(H,35,38)/b34-26+
InChIKeyXHWLPTLTVQZCLG-JJNGWGCYSA-N
XLogP8.48
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide
CID 2856899
N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]tetradecanamide
CID 3725202
N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide
CID 6026582
N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tetradecanamide
CID 124632202
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 7976863
4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 1363818
2-fluoro-N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9236351
2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4123323
N-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide
CID 6272290
2-(4-phenylmethoxyphenoxy)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 6309317
2-(2-methoxyphenoxy)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 5456741
N-(3-methoxyphenyl)-N'-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 51061241

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide?
The IUPAC name of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide (CID 51061304) is N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide.
What is the SMILES notation for N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide?
The canonical SMILES for N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1.
What is the InChIKey of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide?
The InChIKey is XHWLPTLTVQZCLG-JJNGWGCYSA-N. The full InChI is InChI=1S/C33H46N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-32(38)35-34-26-29-27-37(30-19-16-15-17-20-30)36-33(29)28-22-24-31(39-2)25-23-28/h15-17,19-20,22-27H,3-14,18,21H2,1-2H3,(H,35,38)/b34-26+.
What are the key properties of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide?
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide has a molecular weight of 530.76 g/mol, XLogP of 8.48, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide is sourced from PubChem (CID 51061304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).