N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide

C12H10N6O6 — CID 135933657

IUPACN-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)N/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)n1
InChIInChI=1S/C12H10N6O6/c1-16-3-2-9(15-16)12(20)14-13-6-7-4-8(17(21)22)5-10(11(7)19)18(23)24/h2-6,19H,1H3,(H,14,20)/b13-6-
InChIKeyNPFRHZBIRAMFKP-MLPAPPSSSA-N
MW334.25 g/mol
LogP0.71
Rot. Bonds5

About N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide

N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide (PubChem CID 135933657) has the molecular formula C12H10N6O6 and a molecular weight of 334.25 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
PubChem CID135933657
Molecular FormulaC12H10N6O6
Molecular Weight334.25 g/mol
Exact Mass334.07
IUPAC NameN-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)N/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)n1
InChIInChI=1S/C12H10N6O6/c1-16-3-2-9(15-16)12(20)14-13-6-7-4-8(17(21)22)5-10(11(7)19)18(23)24/h2-6,19H,1H3,(H,14,20)/b13-6-
InChIKeyNPFRHZBIRAMFKP-MLPAPPSSSA-N
XLogP0.71
TPSA165.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 3274158
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135479212
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4163851
4-chloro-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]benzamide
CID 135579203
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 135629475
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135629473
1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3584392
1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea
CID 135403951
4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 3267873
2,4-dinitro-6-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136886764
2-hydroxy-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 135479551
(2S)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 135877850

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide (CID 135933657) is N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)N/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)n1.
What is the InChIKey of N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The InChIKey is NPFRHZBIRAMFKP-MLPAPPSSSA-N. The full InChI is InChI=1S/C12H10N6O6/c1-16-3-2-9(15-16)12(20)14-13-6-7-4-8(17(21)22)5-10(11(7)19)18(23)24/h2-6,19H,1H3,(H,14,20)/b13-6-.
What are the key properties of N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide?
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide has a molecular weight of 334.25 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 135933657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).