3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide

C17H22N4O3 — CID 135641898

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide
SMILESCCOc1cccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1O
InChIInChI=1S/C17H22N4O3/c1-4-24-15-7-5-6-13(17(15)23)10-18-21-16(22)9-8-14-11(2)19-20-12(14)3/h5-7,10,23H,4,8-9H2,1-3H3,(H,19,20)(H,21,22)/b18-10+
InChIKeyLITVKEOBYMDJKP-VCHYOVAHSA-N
MW330.39 g/mol
LogP2.21
Rot. Bonds7

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135641898) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide
PubChem CID135641898
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide
SMILESCCOc1cccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1O
InChIInChI=1S/C17H22N4O3/c1-4-24-15-7-5-6-13(17(15)23)10-18-21-16(22)9-8-14-11(2)19-20-12(14)3/h5-7,10,23H,4,8-9H2,1-3H3,(H,19,20)(H,21,22)/b18-10+
InChIKeyLITVKEOBYMDJKP-VCHYOVAHSA-N
XLogP2.21
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 940267
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]propanamide
CID 847669
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]dodecanamide
CID 3536495
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-ethoxyphenyl)propanamide
CID 110685624
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide
CID 136787380
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 136720788
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
CID 4127036
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 136786975
methyl N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamate
CID 2643022
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 5392869
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
CID 677743
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
CID 135699718

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide (CID 135641898) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide is CCOc1cccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1O.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is LITVKEOBYMDJKP-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-4-24-15-7-5-6-13(17(15)23)10-18-21-16(22)9-8-14-11(2)19-20-12(14)3/h5-7,10,23H,4,8-9H2,1-3H3,(H,19,20)(H,21,22)/b18-10+.
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 330.39 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135641898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).