N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C12H11N5O4 — CID 135560526

IUPACN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)n[nH]1
InChIInChI=1S/C12H11N5O4/c1-7-4-10(15-14-7)12(19)16-13-6-8-5-9(17(20)21)2-3-11(8)18/h2-6,18H,1H3,(H,14,15)(H,16,19)/b13-6+
InChIKeyXCFWCYUOXNWIGW-AWNIVKPZSA-N
MW289.25 g/mol
LogP1.10
Rot. Bonds4

About N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 135560526) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID135560526
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)n[nH]1
InChIInChI=1S/C12H11N5O4/c1-7-4-10(15-14-7)12(19)16-13-6-8-5-9(17(20)21)2-3-11(8)18/h2-6,18H,1H3,(H,14,15)(H,16,19)/b13-6+
InChIKeyXCFWCYUOXNWIGW-AWNIVKPZSA-N
XLogP1.10
TPSA133.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-1H-pyrazol-1-YL)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135521475
N'-(2-HO-3-Methoxybenzylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 135423289
(Z)-N'-(1-(3-hydroxyphenyl)ethylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 5920316
3-tert-butyl-N'-(2,4-dihydroxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135411687
N'-[1-(2-hydroxyphenyl)ethylidene]-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 135425009
N'-(5-tert-butyl-2-hydroxybenzylidene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135473308
N'-((1E)-{2-hydroxy-5-[(E)-phenyldiazenyl]phenyl}methylene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135497974
N'-[(E)-(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135521412
N'-[(E)-(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135521505
(E)-3-cyclopropyl-N'-(4-hydroxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135457660
N'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135473306
N'-(4-Hydroxybenzylidene)-3-isopropyl-1H-pyrazole-5-carbohydrazide
CID 135659464

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 135560526) is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)n[nH]1.
What is the InChIKey of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is XCFWCYUOXNWIGW-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H11N5O4/c1-7-4-10(15-14-7)12(19)16-13-6-8-5-9(17(20)21)2-3-11(8)18/h2-6,18H,1H3,(H,14,15)(H,16,19)/b13-6+.
What are the key properties of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 289.25 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135560526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).