N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C23H16N6O5 — CID 108730065

IUPACN-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1nn(-c2ccccc2)c2ncc(NC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc12
InChIInChI=1S/C23H16N6O5/c1-13-17-10-14(11-24-21(17)28(26-13)15-6-3-2-4-7-15)25-19(30)12-27-22(31)16-8-5-9-18(29(33)34)20(16)23(27)32/h2-11H,12H2,1H3,(H,25,30)
InChIKeyGSLGJVXTNQKLEH-UHFFFAOYSA-N
MW456.42 g/mol
LogP2.87
Rot. Bonds5

About N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 108730065) has the molecular formula C23H16N6O5 and a molecular weight of 456.42 g/mol. Its IUPAC name is N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID108730065
Molecular FormulaC23H16N6O5
Molecular Weight456.42 g/mol
Exact Mass456.12
IUPAC NameN-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1nn(-c2ccccc2)c2ncc(NC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc12
InChIInChI=1S/C23H16N6O5/c1-13-17-10-14(11-24-21(17)28(26-13)15-6-3-2-4-7-15)25-19(30)12-27-22(31)16-8-5-9-18(29(33)34)20(16)23(27)32/h2-11H,12H2,1H3,(H,25,30)
InChIKeyGSLGJVXTNQKLEH-UHFFFAOYSA-N
XLogP2.87
TPSA140.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 52.87
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-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 31908039
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 31036506
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705011
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24567329
(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)urea
CID 139016323
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 46606272
N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55503213
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2273870
N-[2-[2-(diethylamino)ethoxy]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55527950
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 56531790

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 108730065) is N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is Cc1nn(-c2ccccc2)c2ncc(NC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc12.
What is the InChIKey of N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is GSLGJVXTNQKLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O5/c1-13-17-10-14(11-24-21(17)28(26-13)15-6-3-2-4-7-15)25-19(30)12-27-22(31)16-8-5-9-18(29(33)34)20(16)23(27)32/h2-11H,12H2,1H3,(H,25,30).
What are the key properties of N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 456.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 108730065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).