2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide

C23H20N6O4 — CID 119081288

IUPAC2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c2c(C)nn(-c3ccccc3)c2n1
InChIInChI=1S/C23H20N6O4/c1-15-12-20(22-16(2)27-28(23(22)25-15)18-6-4-3-5-7-18)33-14-21(30)26-24-13-17-8-10-19(11-9-17)29(31)32/h3-13H,14H2,1-2H3,(H,26,30)/b24-13+
InChIKeyWTDFEKPJLXZHRM-ZMOGYAJESA-N
MW444.45 g/mol
LogP3.47
Rot. Bonds7

About 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide

2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (PubChem CID 119081288) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
PubChem CID119081288
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c2c(C)nn(-c3ccccc3)c2n1
InChIInChI=1S/C23H20N6O4/c1-15-12-20(22-16(2)27-28(23(22)25-15)18-6-4-3-5-7-18)33-14-21(30)26-24-13-17-8-10-19(11-9-17)29(31)32/h3-13H,14H2,1-2H3,(H,26,30)/b24-13+
InChIKeyWTDFEKPJLXZHRM-ZMOGYAJESA-N
XLogP3.47
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 5442415
2-(2-tert-butylphenoxy)-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 19165090
2-naphthalen-2-yloxy-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 774635
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6875539
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1240252
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 6002004
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578
2-(1-bromonaphthalen-2-yl)oxy-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 4633369
3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide
CID 172994565
N-[(E)-naphthalen-2-ylmethylideneamino]-2-(4-nitrophenoxy)acetamide
CID 6896409
N-[(Z)-naphthalen-2-ylmethylideneamino]-2-(4-nitrophenoxy)acetamide
CID 5414565
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 19189602

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (CID 119081288) is 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is Cc1cc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c2c(C)nn(-c3ccccc3)c2n1.
What is the InChIKey of 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The InChIKey is WTDFEKPJLXZHRM-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H20N6O4/c1-15-12-20(22-16(2)27-28(23(22)25-15)18-6-4-3-5-7-18)33-14-21(30)26-24-13-17-8-10-19(11-9-17)29(31)32/h3-13H,14H2,1-2H3,(H,26,30)/b24-13+.
What are the key properties of 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide has a molecular weight of 444.45 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 119081288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).