2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide

C31H26N4O3 — CID 4232503

IUPAC2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
SMILESO=C(COc1ccccc1)NN=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H26N4O3/c36-30(23-38-28-14-8-3-9-15-28)33-32-20-26-21-35(27-12-6-2-7-13-27)34-31(26)25-16-18-29(19-17-25)37-22-24-10-4-1-5-11-24/h1-21H,22-23H2,(H,33,36)
InChIKeyDKUASETZNAJDCY-UHFFFAOYSA-N
MW502.57 g/mol
LogP5.65
Rot. Bonds10

About 2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide

2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide (PubChem CID 4232503) has the molecular formula C31H26N4O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
PubChem CID4232503
Molecular FormulaC31H26N4O3
Molecular Weight502.57 g/mol
Exact Mass502.20
IUPAC Name2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
SMILESO=C(COc1ccccc1)NN=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H26N4O3/c36-30(23-38-28-14-8-3-9-15-28)33-32-20-26-21-35(27-12-6-2-7-13-27)34-31(26)25-16-18-29(19-17-25)37-22-24-10-4-1-5-11-24/h1-21H,22-23H2,(H,33,36)
InChIKeyDKUASETZNAJDCY-UHFFFAOYSA-N
XLogP5.65
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylmethoxyphenoxy)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 6309317
2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4123323
2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 3264542
3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6022091
2-(3-chlorophenoxy)-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 1043473
4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 4078955
2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4276530
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 51061653
N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 4662365
N-(3-methylphenyl)-N'-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 6179064
4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 45055061
2-naphthalen-2-yloxy-N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]acetamide
CID 46662601

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide?
The IUPAC name of 2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide (CID 4232503) is 2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide?
The canonical SMILES for 2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide is O=C(COc1ccccc1)NN=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide?
The InChIKey is DKUASETZNAJDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O3/c36-30(23-38-28-14-8-3-9-15-28)33-32-20-26-21-35(27-12-6-2-7-13-27)34-31(26)25-16-18-29(19-17-25)37-22-24-10-4-1-5-11-24/h1-21H,22-23H2,(H,33,36).
What are the key properties of 2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide?
2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide has a molecular weight of 502.57 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide is sourced from PubChem (CID 4232503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).