3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C21H22N4O3 — CID 135606370

IUPAC3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc(-c3ccc(C)c(C)c3)n[nH]2)ccc1O
InChIInChI=1S/C21H22N4O3/c1-4-28-20-10-15(6-8-19(20)26)12-22-25-21(27)18-11-17(23-24-18)16-7-5-13(2)14(3)9-16/h5-12,26H,4H2,1-3H3,(H,23,24)(H,25,27)/b22-12+
InChIKeyUHEZJEHGOYMWGI-WSDLNYQXSA-N
MW378.43 g/mol
LogP3.56
Rot. Bonds6

About 3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135606370) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135606370
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc(-c3ccc(C)c(C)c3)n[nH]2)ccc1O
InChIInChI=1S/C21H22N4O3/c1-4-28-20-10-15(6-8-19(20)26)12-22-25-21(27)18-11-17(23-24-18)16-7-5-13(2)14(3)9-16/h5-12,26H,4H2,1-3H3,(H,23,24)(H,25,27)/b22-12+
InChIKeyUHEZJEHGOYMWGI-WSDLNYQXSA-N
XLogP3.56
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
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
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 136905992
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136700627
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 135777345
3-(2-ethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4550121
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136918229
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 136791885
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135667005
3-(3,4-dimethylphenyl)-N-(pyridin-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 2039937
3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5076714

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 135606370) is 3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is CCOc1cc(/C=N/NC(=O)c2cc(-c3ccc(C)c(C)c3)n[nH]2)ccc1O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is UHEZJEHGOYMWGI-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-4-28-20-10-15(6-8-19(20)26)12-22-25-21(27)18-11-17(23-24-18)16-7-5-13(2)14(3)9-16/h5-12,26H,4H2,1-3H3,(H,23,24)(H,25,27)/b22-12+.
What are the key properties of 3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135606370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).