N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C19H26N6O4 — CID 135685125

IUPACN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c(O)c1
InChIInChI=1S/C19H26N6O4/c1-6-23(7-2)16-9-8-15(17(26)10-16)11-20-21-19(27)14(5)24-13(4)18(25(28)29)12(3)22-24/h8-11,14,26H,6-7H2,1-5H3,(H,21,27)/b20-11+
InChIKeyMHXVFOHOOZJNNH-RGVLZGJSSA-N
MW402.46 g/mol
LogP2.67
Rot. Bonds8

About N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 135685125) has the molecular formula C19H26N6O4 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID135685125
Molecular FormulaC19H26N6O4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC NameN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c(O)c1
InChIInChI=1S/C19H26N6O4/c1-6-23(7-2)16-9-8-15(17(26)10-16)11-20-21-19(27)14(5)24-13(4)18(25(28)29)12(3)22-24/h8-11,14,26H,6-7H2,1-5H3,(H,21,27)/b20-11+
InChIKeyMHXVFOHOOZJNNH-RGVLZGJSSA-N
XLogP2.67
TPSA125.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135833141
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 3683262
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-nitrobenzamide
CID 136858298
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 2862510
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide
CID 5059384
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide
CID 135517113
(2R)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 136742632
2-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-nitrobenzamide
CID 4585295
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide
CID 4117964
(2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]propanamide
CID 136790469
(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 1256541
[3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19659535

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 135685125) is N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is CCN(CC)c1ccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c(O)c1.
What is the InChIKey of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is MHXVFOHOOZJNNH-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H26N6O4/c1-6-23(7-2)16-9-8-15(17(26)10-16)11-20-21-19(27)14(5)24-13(4)18(25(28)29)12(3)22-24/h8-11,14,26H,6-7H2,1-5H3,(H,21,27)/b20-11+.
What are the key properties of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 402.46 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 135685125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).