N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide

C32H28N4O3 — CID 51061653

IUPACN-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C32H28N4O3/c1-23-8-10-24(11-9-23)22-39-30-18-14-26(15-19-30)32(37)34-33-20-27-21-36(28-6-4-3-5-7-28)35-31(27)25-12-16-29(38-2)17-13-25/h3-21H,22H2,1-2H3,(H,34,37)/b33-20+
InChIKeyBCYDHWSYIIDPQE-FMFFXOCNSA-N
MW516.60 g/mol
LogP6.20
Rot. Bonds9

About N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide

N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide (PubChem CID 51061653) has the molecular formula C32H28N4O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide.

Molecular Properties

Compound NameN-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
PubChem CID51061653
Molecular FormulaC32H28N4O3
Molecular Weight516.60 g/mol
Exact Mass516.22
IUPAC NameN-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C32H28N4O3/c1-23-8-10-24(11-9-23)22-39-30-18-14-26(15-19-30)32(37)34-33-20-27-21-36(28-6-4-3-5-7-28)35-31(27)25-12-16-29(38-2)17-13-25/h3-21H,22H2,1-2H3,(H,34,37)/b33-20+
InChIKeyBCYDHWSYIIDPQE-FMFFXOCNSA-N
XLogP6.20
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.20
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

4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 45055061
4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 1363818
4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 51061156
4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 4078955
4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 51061895
4-methoxy-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 3532181
3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6022091
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 34306104
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 7976863
2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4232503
2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 3264542

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide?
The IUPAC name of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide (CID 51061653) is N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide.
What is the SMILES notation for N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide?
The canonical SMILES for N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide?
The InChIKey is BCYDHWSYIIDPQE-FMFFXOCNSA-N. The full InChI is InChI=1S/C32H28N4O3/c1-23-8-10-24(11-9-23)22-39-30-18-14-26(15-19-30)32(37)34-33-20-27-21-36(28-6-4-3-5-7-28)35-31(27)25-12-16-29(38-2)17-13-25/h3-21H,22H2,1-2H3,(H,34,37)/b33-20+.
What are the key properties of N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide?
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide has a molecular weight of 516.60 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide is sourced from PubChem (CID 51061653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).