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

C17H22N4O3 — CID 135650461

IUPAC3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
SMILESCCOc1cc(/C=N/NC(=O)CCn2nc(C)cc2C)ccc1O
InChIInChI=1S/C17H22N4O3/c1-4-24-16-10-14(5-6-15(16)22)11-18-19-17(23)7-8-21-13(3)9-12(2)20-21/h5-6,9-11,22H,4,7-8H2,1-3H3,(H,19,23)/b18-11+
InChIKeyYJCDWOHYNJBXOD-WOJGMQOQSA-N
MW330.39 g/mol
LogP2.14
Rot. Bonds7

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

3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135650461) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
PubChem CID135650461
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
SMILESCCOc1cc(/C=N/NC(=O)CCn2nc(C)cc2C)ccc1O
InChIInChI=1S/C17H22N4O3/c1-4-24-16-10-14(5-6-15(16)22)11-18-19-17(23)7-8-21-13(3)9-12(2)20-21/h5-6,9-11,22H,4,7-8H2,1-3H3,(H,19,23)/b18-11+
InChIKeyYJCDWOHYNJBXOD-WOJGMQOQSA-N
XLogP2.14
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.14
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

CID 135635860
CID 135635860
CID 135517146
CID 135517146
CID 4795348
CID 4795348
CID 6882781
CID 6882781
CID 135613620
CID 135613620
CID 135476871
CID 135476871
CID 135517118
CID 135517118
CID 9647433
CID 9647433
CID 135439777
CID 135439777
CID 6882870
CID 6882870
CID 44201393
CID 44201393
CID 135650437
CID 135650437

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide (CID 135650461) is 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide is CCOc1cc(/C=N/NC(=O)CCn2nc(C)cc2C)ccc1O.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is YJCDWOHYNJBXOD-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-4-24-16-10-14(5-6-15(16)22)11-18-19-17(23)7-8-21-13(3)9-12(2)20-21/h5-6,9-11,22H,4,7-8H2,1-3H3,(H,19,23)/b18-11+.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide?
3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 330.39 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135650461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).