N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C20H16N6O5 — CID 31908039

IUPACN-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cn2)n1
InChIInChI=1S/C20H16N6O5/c1-11-8-12(2)25(23-11)16-7-6-13(9-21-16)22-17(27)10-24-19(28)14-4-3-5-15(26(30)31)18(14)20(24)29/h3-9H,10H2,1-2H3,(H,22,27)
InChIKeyWWDGWHYAGNNGNX-UHFFFAOYSA-N
MW420.39 g/mol
LogP2.03
Rot. Bonds5

About N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 31908039) has the molecular formula C20H16N6O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID31908039
Molecular FormulaC20H16N6O5
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC NameN-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cn2)n1
InChIInChI=1S/C20H16N6O5/c1-11-8-12(2)25(23-11)16-7-6-13(9-21-16)22-17(27)10-24-19(28)14-4-3-5-15(26(30)31)18(14)20(24)29/h3-9H,10H2,1-2H3,(H,22,27)
InChIKeyWWDGWHYAGNNGNX-UHFFFAOYSA-N
XLogP2.03
TPSA140.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 108730065
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(2-nitroanilino)propanamide
CID 46436330
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-nitrobenzamide
CID 31907871
N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55503213
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24567329
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 56531790
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2273870
N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 31036506
propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate
CID 7233418

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 31908039) is N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is Cc1cc(C)n(-c2ccc(NC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cn2)n1.
What is the InChIKey of N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is WWDGWHYAGNNGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O5/c1-11-8-12(2)25(23-11)16-7-6-13(9-21-16)22-17(27)10-24-19(28)14-4-3-5-15(26(30)31)18(14)20(24)29/h3-9H,10H2,1-2H3,(H,22,27).
What are the key properties of N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 420.39 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 31908039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).