N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C22H20N6O5 — CID 56531790

IUPACN-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(C)(C)c1cc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n(-c2ccccn2)n1
InChIInChI=1S/C22H20N6O5/c1-22(2,3)15-11-17(27(25-15)16-9-4-5-10-23-16)24-18(29)12-26-20(30)13-7-6-8-14(28(32)33)19(13)21(26)31/h4-11H,12H2,1-3H3,(H,24,29)
InChIKeyBTBWNWKGERYUPQ-UHFFFAOYSA-N
MW448.44 g/mol
LogP2.71
Rot. Bonds5

About N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 56531790) has the molecular formula C22H20N6O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID56531790
Molecular FormulaC22H20N6O5
Molecular Weight448.44 g/mol
Exact Mass448.15
IUPAC NameN-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(C)(C)c1cc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n(-c2ccccn2)n1
InChIInChI=1S/C22H20N6O5/c1-22(2,3)15-11-17(27(25-15)16-9-4-5-10-23-16)24-18(29)12-26-20(30)13-7-6-8-14(28(32)33)19(13)21(26)31/h4-11H,12H2,1-3H3,(H,24,29)
InChIKeyBTBWNWKGERYUPQ-UHFFFAOYSA-N
XLogP2.71
TPSA140.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.71
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-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55503213
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 31908039
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide
CID 845890
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 2666576
N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705011
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-oxocinnolin-1-yl)acetamide
CID 56531397
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2273870
(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 56550983
N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 108730065

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 56531790) is N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is CC(C)(C)c1cc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n(-c2ccccn2)n1.
What is the InChIKey of N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is BTBWNWKGERYUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5/c1-22(2,3)15-11-17(27(25-15)16-9-4-5-10-23-16)24-18(29)12-26-20(30)13-7-6-8-14(28(32)33)19(13)21(26)31/h4-11H,12H2,1-3H3,(H,24,29).
What are the key properties of N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 448.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 56531790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).