1-[(6-methoxy-2-pyridinyl)methyl]-5-methyl-4-nitropyrazole-3-carboxamide

C12H13N5O4 — CID 142647795

IUPAC1-[(6-methoxy-2-pyridinyl)methyl]-5-methyl-4-nitropyrazole-3-carboxamide
SMILESCOc1cccc(Cn2nc(C(N)=O)c([N+](=O)[O-])c2C)n1
InChIInChI=1S/C12H13N5O4/c1-7-11(17(19)20)10(12(13)18)15-16(7)6-8-4-3-5-9(14-8)21-2/h3-5H,6H2,1-2H3,(H2,13,18)
InChIKeyCACQXBMHGTVJRU-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.65
Rot. Bonds5

About 1-[(6-methoxy-2-pyridinyl)methyl]-5-methyl-4-nitropyrazole-3-carboxamide

1-[(6-methoxy-2-pyridinyl)methyl]-5-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 142647795) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-[(6-methoxy-2-pyridinyl)methyl]-5-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(6-methoxy-2-pyridinyl)methyl]-5-methyl-4-nitropyrazole-3-carboxamide
PubChem CID142647795
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name1-[(6-methoxy-2-pyridinyl)methyl]-5-methyl-4-nitropyrazole-3-carboxamide
SMILESCOc1cccc(Cn2nc(C(N)=O)c([N+](=O)[O-])c2C)n1
InChIInChI=1S/C12H13N5O4/c1-7-11(17(19)20)10(12(13)18)15-16(7)6-8-4-3-5-9(14-8)21-2/h3-5H,6H2,1-2H3,(H2,13,18)
InChIKeyCACQXBMHGTVJRU-UHFFFAOYSA-N
XLogP0.65
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(6-methoxy-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 63984161
1-[(6-methoxy-2-pyridinyl)methyl]-4-methylpyrazol-5-amine
CID 103347745
5-(2-methoxyethyl)-1-[(6-methoxy-2-pyridinyl)methyl]triazole-4-carboxylic acid
CID 102645892
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole
CID 18273032
2-methoxy-6-nitropyridine
CID 69112331
(6-methoxy-2-pyridinyl)methyl 2,3-dimethylbenzoate
CID 71876372
methyl 2-[(6-methoxy-2-pyridinyl)methylamino]propanoate
CID 63986668
2-[(6-methoxy-2-pyridinyl)methylamino]oxyacetamide
CID 112673964
3-chloro-6-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyridazine
CID 104513882
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664486
dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate
CID 169191319
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline
CID 113274124

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-2-pyridinyl)methyl]-5-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-[(6-methoxy-2-pyridinyl)methyl]-5-methyl-4-nitropyrazole-3-carboxamide (CID 142647795) is 1-[(6-methoxy-2-pyridinyl)methyl]-5-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-[(6-methoxy-2-pyridinyl)methyl]-5-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-[(6-methoxy-2-pyridinyl)methyl]-5-methyl-4-nitropyrazole-3-carboxamide is COc1cccc(Cn2nc(C(N)=O)c([N+](=O)[O-])c2C)n1.
What is the InChIKey of 1-[(6-methoxy-2-pyridinyl)methyl]-5-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is CACQXBMHGTVJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-7-11(17(19)20)10(12(13)18)15-16(7)6-8-4-3-5-9(14-8)21-2/h3-5H,6H2,1-2H3,(H2,13,18).
What are the key properties of 1-[(6-methoxy-2-pyridinyl)methyl]-5-methyl-4-nitropyrazole-3-carboxamide?
1-[(6-methoxy-2-pyridinyl)methyl]-5-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 291.27 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-2-pyridinyl)methyl]-5-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 142647795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).