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

C16H19N5O4 — CID 135517113

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide
SMILESC/C(=N\NC(=O)C(C)n1nc(C)c([N+](=O)[O-])c1C)c1ccccc1O
InChIInChI=1S/C16H19N5O4/c1-9(13-7-5-6-8-14(13)22)17-18-16(23)12(4)20-11(3)15(21(24)25)10(2)19-20/h5-8,12,22H,1-4H3,(H,18,23)/b17-9+
InChIKeyFVYIRJNUFKLNNC-RQZCQDPDSA-N
MW345.36 g/mol
LogP2.22
Rot. Bonds5

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide (PubChem CID 135517113) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide
PubChem CID135517113
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide
SMILESC/C(=N\NC(=O)C(C)n1nc(C)c([N+](=O)[O-])c1C)c1ccccc1O
InChIInChI=1S/C16H19N5O4/c1-9(13-7-5-6-8-14(13)22)17-18-16(23)12(4)20-11(3)15(21(24)25)10(2)19-20/h5-8,12,22H,1-4H3,(H,18,23)/b17-9+
InChIKeyFVYIRJNUFKLNNC-RQZCQDPDSA-N
XLogP2.22
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
[4-[(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-bromobenzoate
CID 19659540
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 1256541
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide
CID 19661623
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 135685125
N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528429
(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 823261
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 3683262
2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 4669970
(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 7642049
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528443

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide (CID 135517113) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide is C/C(=N\NC(=O)C(C)n1nc(C)c([N+](=O)[O-])c1C)c1ccccc1O.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide?
The InChIKey is FVYIRJNUFKLNNC-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-9(13-7-5-6-8-14(13)22)17-18-16(23)12(4)20-11(3)15(21(24)25)10(2)19-20/h5-8,12,22H,1-4H3,(H,18,23)/b17-9+.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide has a molecular weight of 345.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide is sourced from PubChem (CID 135517113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).