N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide

C27H26N4O4 — CID 136905992

IUPACN-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc(-c3ccc(OCc4ccc(C)cc4)cc3)n[nH]2)ccc1O
InChIInChI=1S/C27H26N4O4/c1-3-34-26-14-20(8-13-25(26)32)16-28-31-27(33)24-15-23(29-30-24)21-9-11-22(12-10-21)35-17-19-6-4-18(2)5-7-19/h4-16,32H,3,17H2,1-2H3,(H,29,30)(H,31,33)/b28-16-
InChIKeyZGGJNCPGCLZJNC-NTFVMDSBSA-N
MW470.53 g/mol
LogP4.83
Rot. Bonds9

About N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide

N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 136905992) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID136905992
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC NameN-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc(-c3ccc(OCc4ccc(C)cc4)cc3)n[nH]2)ccc1O
InChIInChI=1S/C27H26N4O4/c1-3-34-26-14-20(8-13-25(26)32)16-28-31-27(33)24-15-23(29-30-24)21-9-11-22(12-10-21)35-17-19-6-4-18(2)5-7-19/h4-16,32H,3,17H2,1-2H3,(H,29,30)(H,31,33)/b28-16-
InChIKeyZGGJNCPGCLZJNC-NTFVMDSBSA-N
XLogP4.83
TPSA108.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 135667003
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 3808987
3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1184999
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 135581297
3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5076714
3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135606370
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 135777345
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136918229
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136700627
N-[(4-ethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128451
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 6888328
3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4527834

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide (CID 136905992) is N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide is CCOc1cc(/C=N\NC(=O)c2cc(-c3ccc(OCc4ccc(C)cc4)cc3)n[nH]2)ccc1O.
What is the InChIKey of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is ZGGJNCPGCLZJNC-NTFVMDSBSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-3-34-26-14-20(8-13-25(26)32)16-28-31-27(33)24-15-23(29-30-24)21-9-11-22(12-10-21)35-17-19-6-4-18(2)5-7-19/h4-16,32H,3,17H2,1-2H3,(H,29,30)(H,31,33)/b28-16-.
What are the key properties of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 136905992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).