N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide

C27H26N4O4 — CID 6888328

IUPACN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)c2cc(-c3ccc(OCc4ccc(C)cc4)cc3)n[nH]2)c1
InChIInChI=1S/C27H26N4O4/c1-18-4-6-19(7-5-18)17-35-22-10-8-20(9-11-22)24-15-25(30-29-24)27(32)31-28-16-21-14-23(33-2)12-13-26(21)34-3/h4-16H,17H2,1-3H3,(H,29,30)(H,31,32)/b28-16+
InChIKeyVXKJQOURHUTXLC-LQKURTRISA-N
MW470.53 g/mol
LogP4.75
Rot. Bonds9

About N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide

N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 6888328) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID6888328
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC NameN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)c2cc(-c3ccc(OCc4ccc(C)cc4)cc3)n[nH]2)c1
InChIInChI=1S/C27H26N4O4/c1-18-4-6-19(7-5-18)17-35-22-10-8-20(9-11-22)24-15-25(30-29-24)27(32)31-28-16-21-14-23(33-2)12-13-26(21)34-3/h4-16H,17H2,1-3H3,(H,29,30)(H,31,32)/b28-16+
InChIKeyVXKJQOURHUTXLC-LQKURTRISA-N
XLogP4.75
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
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

N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5445416
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 6865551
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 6869510
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128449
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135615774
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6263980
3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4527834
3-(4-ethoxyphenyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5450226
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1185226
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 3797767
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 136905992
3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3960353

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide (CID 6888328) is N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide is COc1ccc(OC)c(/C=N/NC(=O)c2cc(-c3ccc(OCc4ccc(C)cc4)cc3)n[nH]2)c1.
What is the InChIKey of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is VXKJQOURHUTXLC-LQKURTRISA-N. The full InChI is InChI=1S/C27H26N4O4/c1-18-4-6-19(7-5-18)17-35-22-10-8-20(9-11-22)24-15-25(30-29-24)27(32)31-28-16-21-14-23(33-2)12-13-26(21)34-3/h4-16H,17H2,1-3H3,(H,29,30)(H,31,32)/b28-16+.
What are the key properties of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6888328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).