N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide

C20H23N5O4 — CID 52522831

IUPACN-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide
SMILESCc1cc(C)c2c(OCC(=O)N(C)[C@@H](C)c3cccc([N+](=O)[O-])c3)nn(C)c2n1
InChIInChI=1S/C20H23N5O4/c1-12-9-13(2)21-19-18(12)20(22-24(19)5)29-11-17(26)23(4)14(3)15-7-6-8-16(10-15)25(27)28/h6-10,14H,11H2,1-5H3/t14-/m0/s1
InChIKeyZKEHVQZLWITMKQ-AWEZNQCLSA-N
MW397.44 g/mol
LogP3.09
Rot. Bonds6

About N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide

N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide (PubChem CID 52522831) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide
PubChem CID52522831
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC NameN-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide
SMILESCc1cc(C)c2c(OCC(=O)N(C)[C@@H](C)c3cccc([N+](=O)[O-])c3)nn(C)c2n1
InChIInChI=1S/C20H23N5O4/c1-12-9-13(2)21-19-18(12)20(22-24(19)5)29-11-17(26)23(4)14(3)15-7-6-8-16(10-15)25(27)28/h6-10,14H,11H2,1-5H3/t14-/m0/s1
InChIKeyZKEHVQZLWITMKQ-AWEZNQCLSA-N
XLogP3.09
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 46566201
3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide
CID 33111074
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 39969957
(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 9076650
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea
CID 55696959
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide
CID 46449719
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetamide
CID 32761392
1-piperazin-1-yl-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyethanone
CID 124694501
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide?
The IUPAC name of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide (CID 52522831) is N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide.
What is the SMILES notation for N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide?
The canonical SMILES for N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide is Cc1cc(C)c2c(OCC(=O)N(C)[C@@H](C)c3cccc([N+](=O)[O-])c3)nn(C)c2n1.
What is the InChIKey of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide?
The InChIKey is ZKEHVQZLWITMKQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-12-9-13(2)21-19-18(12)20(22-24(19)5)29-11-17(26)23(4)14(3)15-7-6-8-16(10-15)25(27)28/h6-10,14H,11H2,1-5H3/t14-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide?
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide has a molecular weight of 397.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide is sourced from PubChem (CID 52522831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).