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

C20H23N5O5 — CID 46679770

IUPACN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1cc(CCNC(=O)c2cnc3c(cnn3C(C)C)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H23N5O5/c1-12(2)24-19-14(11-23-24)7-15(10-22-19)20(26)21-6-5-13-8-17(29-3)18(30-4)9-16(13)25(27)28/h7-12H,5-6H2,1-4H3,(H,21,26)
InChIKeyHOLPYAAVCSIKJC-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.91
Rot. Bonds8

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

N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 46679770) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID46679770
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1cc(CCNC(=O)c2cnc3c(cnn3C(C)C)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H23N5O5/c1-12(2)24-19-14(11-23-24)7-15(10-22-19)20(26)21-6-5-13-8-17(29-3)18(30-4)9-16(13)25(27)28/h7-12H,5-6H2,1-4H3,(H,21,26)
InChIKeyHOLPYAAVCSIKJC-UHFFFAOYSA-N
XLogP2.91
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.91
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'}

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Related Compounds

N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 46421443
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 46603471
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
N-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 47063560
N-(2-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 24583509
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55707373
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
CID 46516372
3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 119274215
N-[[2-(difluoromethoxy)phenyl]methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 41369321
N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 51948677
3-cyclopropyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-phenylpyrazole-5-carboxamide
CID 46656180
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2,2-diphenylacetamide
CID 46637806

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 46679770) is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide is COc1cc(CCNC(=O)c2cnc3c(cnn3C(C)C)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is HOLPYAAVCSIKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-12(2)24-19-14(11-23-24)7-15(10-22-19)20(26)21-6-5-13-8-17(29-3)18(30-4)9-16(13)25(27)28/h7-12H,5-6H2,1-4H3,(H,21,26).
What are the key properties of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 46679770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).