N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide

C17H20N4O3 — CID 135457657

IUPACN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
SMILESC=CCc1cccc(/C=N/NC(=O)CCC2C(=O)NN=C2C)c1O
InChIInChI=1S/C17H20N4O3/c1-3-5-12-6-4-7-13(16(12)23)10-18-20-15(22)9-8-14-11(2)19-21-17(14)24/h3-4,6-7,10,14,23H,1,5,8-9H2,2H3,(H,20,22)(H,21,24)/b18-10+
InChIKeyIQBMKLIQDQYPIZ-VCHYOVAHSA-N
MW328.37 g/mol
LogP1.47
Rot. Bonds7

About N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide

N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide (PubChem CID 135457657) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
PubChem CID135457657
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
SMILESC=CCc1cccc(/C=N/NC(=O)CCC2C(=O)NN=C2C)c1O
InChIInChI=1S/C17H20N4O3/c1-3-5-12-6-4-7-13(16(12)23)10-18-20-15(22)9-8-14-11(2)19-21-17(14)24/h3-4,6-7,10,14,23H,1,5,8-9H2,2H3,(H,20,22)(H,21,24)/b18-10+
InChIKeyIQBMKLIQDQYPIZ-VCHYOVAHSA-N
XLogP1.47
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.47
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide (CID 135457657) is N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide is C=CCc1cccc(/C=N/NC(=O)CCC2C(=O)NN=C2C)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide?
The InChIKey is IQBMKLIQDQYPIZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-3-5-12-6-4-7-13(16(12)23)10-18-20-15(22)9-8-14-11(2)19-21-17(14)24/h3-4,6-7,10,14,23H,1,5,8-9H2,2H3,(H,20,22)(H,21,24)/b18-10+.
What are the key properties of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide?
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide has a molecular weight of 328.37 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide is sourced from PubChem (CID 135457657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).