N-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide

C17H17N5O3 — CID 47063560

IUPACN-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC(C)n1ncc2cc(C(=O)NCc3ccc([N+](=O)[O-])cc3)cnc21
InChIInChI=1S/C17H17N5O3/c1-11(2)21-16-13(10-20-21)7-14(9-18-16)17(23)19-8-12-3-5-15(6-4-12)22(24)25/h3-7,9-11H,8H2,1-2H3,(H,19,23)
InChIKeyOBAZOXWYPPGBIR-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.85
Rot. Bonds5

About N-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide

N-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 47063560) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID47063560
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC NameN-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC(C)n1ncc2cc(C(=O)NCc3ccc([N+](=O)[O-])cc3)cnc21
InChIInChI=1S/C17H17N5O3/c1-11(2)21-16-13(10-20-21)7-14(9-18-16)17(23)19-8-12-3-5-15(6-4-12)22(24)25/h3-7,9-11H,8H2,1-2H3,(H,19,23)
InChIKeyOBAZOXWYPPGBIR-UHFFFAOYSA-N
XLogP2.85
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55729815
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 46579624
6-methyl-N'-(4-nitrobenzoyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbohydrazide
CID 134031476
N-[[2-(difluoromethoxy)phenyl]methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 41369321
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 46679770
2-methyl-3-[4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]propanoic acid
CID 120541413
N-(5-methylhexan-2-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 16581530
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55707373
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 120944386
N'-(4-fluorobenzoyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbohydrazide
CID 46523701
1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 47040119
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 47063560) is N-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide is CC(C)n1ncc2cc(C(=O)NCc3ccc([N+](=O)[O-])cc3)cnc21.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is OBAZOXWYPPGBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-11(2)21-16-13(10-20-21)7-14(9-18-16)17(23)19-8-12-3-5-15(6-4-12)22(24)25/h3-7,9-11H,8H2,1-2H3,(H,19,23).
What are the key properties of N-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 47063560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).