4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide

C13H9N5O3 — CID 76849006

IUPAC4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESO=C(Nc1ccnc2[nH]ncc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9N5O3/c19-13(8-1-3-9(4-2-8)18(20)21)16-11-5-6-14-12-10(11)7-15-17-12/h1-7H,(H2,14,15,16,17,19)
InChIKeyDXPVDBIFPYSIHJ-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.12
Rot. Bonds3

About 4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide

4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (PubChem CID 76849006) has the molecular formula C13H9N5O3 and a molecular weight of 283.25 g/mol. Its IUPAC name is 4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
PubChem CID76849006
Molecular FormulaC13H9N5O3
Molecular Weight283.25 g/mol
Exact Mass283.07
IUPAC Name4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESO=C(Nc1ccnc2[nH]ncc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9N5O3/c19-13(8-1-3-9(4-2-8)18(20)21)16-11-5-6-14-12-10(11)7-15-17-12/h1-7H,(H2,14,15,16,17,19)
InChIKeyDXPVDBIFPYSIHJ-UHFFFAOYSA-N
XLogP2.12
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 76848987
4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide
CID 22120479
4-(2-aminoethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;dihydrochloride
CID 70270728
N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 22120458
4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride
CID 22120499
4-(1-amino-2-hydroxyethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;dihydrobromide
CID 142654986
4-[1-(1H-imidazol-2-yl)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120587
4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 54159456
4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide
CID 22120534
4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120519
4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120634
4-(aminomethyl)-3,5-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120510

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The IUPAC name of 4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (CID 76849006) is 4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.
What is the SMILES notation for 4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The canonical SMILES for 4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is O=C(Nc1ccnc2[nH]ncc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The InChIKey is DXPVDBIFPYSIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O3/c19-13(8-1-3-9(4-2-8)18(20)21)16-11-5-6-14-12-10(11)7-15-17-12/h1-7H,(H2,14,15,16,17,19).
What are the key properties of 4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide has a molecular weight of 283.25 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is sourced from PubChem (CID 76849006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).