1,3-dimethyl-4-nitro-N-[(E)-pyridin-2-ylmethylideneamino]pyrazole-5-carboxamide

C12H12N6O3 — CID 6874504

IUPAC1,3-dimethyl-4-nitro-N-[(E)-pyridin-2-ylmethylideneamino]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C/c2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N6O3/c1-8-10(18(20)21)11(17(2)16-8)12(19)15-14-7-9-5-3-4-6-13-9/h3-7H,1-2H3,(H,15,19)/b14-7+
InChIKeyZNZJPRBJXFUGQJ-VGOFMYFVSA-N
MW288.27 g/mol
LogP0.80
Rot. Bonds4

About 1,3-dimethyl-4-nitro-N-[(E)-pyridin-2-ylmethylideneamino]pyrazole-5-carboxamide

1,3-dimethyl-4-nitro-N-[(E)-pyridin-2-ylmethylideneamino]pyrazole-5-carboxamide (PubChem CID 6874504) has the molecular formula C12H12N6O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-[(E)-pyridin-2-ylmethylideneamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-[(E)-pyridin-2-ylmethylideneamino]pyrazole-5-carboxamide
PubChem CID6874504
Molecular FormulaC12H12N6O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name1,3-dimethyl-4-nitro-N-[(E)-pyridin-2-ylmethylideneamino]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C/c2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N6O3/c1-8-10(18(20)21)11(17(2)16-8)12(19)15-14-7-9-5-3-4-6-13-9/h3-7H,1-2H3,(H,15,19)/b14-7+
InChIKeyZNZJPRBJXFUGQJ-VGOFMYFVSA-N
XLogP0.80
TPSA115.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 677126
N-benzyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747520
1-methyl-4-nitro-N-phenyl-1H-pyrazole-5-carboxamide
CID 839983
1-methyl-N'-[(E)-pyridin-3-ylmethylidene]-1H-pyrazole-5-carbohydrazide
CID 6884360
4-methyl-5-oxido-N-[(E)-pyridin-4-ylmethylideneamino]-1,2,5-oxadiazol-5-ium-3-carboxamide
CID 9563621
4-nitro-N-phenyl-1H-pyrazole-3-carboxamide
CID 686224
1-methyl-N-(pyridin-3-yl)-1H-pyrazole-5-carboxamide
CID 649594
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-3-pyridinylacetamide
CID 1257381
(E)-3-methyl-N'-(pyridin-2-ylmethylene)-1H-pyrazole-5-carbohydrazide
CID 6886509
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-4-ylacetamide
CID 831686
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(2-pyridinylmethyl)acetamide
CID 1258199
4-(4-nitro-1H-pyrazol-1-yl)-N-(pyridin-3-yl)butanamide
CID 1503097

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-nitro-N-[(E)-pyridin-2-ylmethylideneamino]pyrazole-5-carboxamide?
The IUPAC name of 1,3-dimethyl-4-nitro-N-[(E)-pyridin-2-ylmethylideneamino]pyrazole-5-carboxamide (CID 6874504) is 1,3-dimethyl-4-nitro-N-[(E)-pyridin-2-ylmethylideneamino]pyrazole-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-[(E)-pyridin-2-ylmethylideneamino]pyrazole-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-[(E)-pyridin-2-ylmethylideneamino]pyrazole-5-carboxamide is Cc1nn(C)c(C(=O)N/N=C/c2ccccn2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-[(E)-pyridin-2-ylmethylideneamino]pyrazole-5-carboxamide?
The InChIKey is ZNZJPRBJXFUGQJ-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H12N6O3/c1-8-10(18(20)21)11(17(2)16-8)12(19)15-14-7-9-5-3-4-6-13-9/h3-7H,1-2H3,(H,15,19)/b14-7+.
What are the key properties of 1,3-dimethyl-4-nitro-N-[(E)-pyridin-2-ylmethylideneamino]pyrazole-5-carboxamide?
1,3-dimethyl-4-nitro-N-[(E)-pyridin-2-ylmethylideneamino]pyrazole-5-carboxamide has a molecular weight of 288.27 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-[(E)-pyridin-2-ylmethylideneamino]pyrazole-5-carboxamide is sourced from PubChem (CID 6874504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).