N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide

C16H19ClN4O3 — CID 135582558

IUPACN-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cn2nc(C)cc2C)cc(Cl)c1O
InChIInChI=1S/C16H19ClN4O3/c1-4-24-14-7-12(6-13(17)16(14)23)8-18-19-15(22)9-21-11(3)5-10(2)20-21/h5-8,23H,4,9H2,1-3H3,(H,19,22)/b18-8+
InChIKeyCICOVRFIUJJHPB-QGMBQPNBSA-N
MW350.81 g/mol
LogP2.41
Rot. Bonds6

About N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide

N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide (PubChem CID 135582558) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
PubChem CID135582558
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC NameN-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cn2nc(C)cc2C)cc(Cl)c1O
InChIInChI=1S/C16H19ClN4O3/c1-4-24-14-7-12(6-13(17)16(14)23)8-18-19-15(22)9-21-11(3)5-10(2)20-21/h5-8,23H,4,9H2,1-3H3,(H,19,22)/b18-8+
InChIKeyCICOVRFIUJJHPB-QGMBQPNBSA-N
XLogP2.41
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 52.41
H-Bond Donors ≤ 52
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

2-(3,5-dimethylpyrazol-1-yl)-N-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]acetamide
CID 3418713
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 136789438
2-(3,5-dimethylpyrazol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136663517
2-(3,5-dimethylpyrazol-1-yl)-N-[(3-hydroxyphenyl)methylideneamino]acetamide
CID 745941
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 135643431
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 6886093
tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 136831624
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 136781156
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
CID 137168721
2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6889379
2-(3,5-dimethylpyrazol-1-yl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5400153
[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 4542145

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide (CID 135582558) is N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide is CCOc1cc(/C=N/NC(=O)Cn2nc(C)cc2C)cc(Cl)c1O.
What is the InChIKey of N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The InChIKey is CICOVRFIUJJHPB-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-4-24-14-7-12(6-13(17)16(14)23)8-18-19-15(22)9-21-11(3)5-10(2)20-21/h5-8,23H,4,9H2,1-3H3,(H,19,22)/b18-8+.
What are the key properties of N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide has a molecular weight of 350.81 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide is sourced from PubChem (CID 135582558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).