2-(3,4-dimethoxyphenyl)-N'-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide

C22H22N6O3 — CID 1419485

IUPAC2-(3,4-dimethoxyphenyl)-N'-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide
SMILESCOc1ccc(CC(=O)NNc2ncnc3c2cnn3-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C22H22N6O3/c1-14-4-7-16(8-5-14)28-22-17(12-25-28)21(23-13-24-22)27-26-20(29)11-15-6-9-18(30-2)19(10-15)31-3/h4-10,12-13H,11H2,1-3H3,(H,26,29)(H,23,24,27)
InChIKeyVHZMYBKHBSHJRV-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.83
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N'-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide

2-(3,4-dimethoxyphenyl)-N'-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide (PubChem CID 1419485) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N'-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N'-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide
PubChem CID1419485
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-(3,4-dimethoxyphenyl)-N'-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide
SMILESCOc1ccc(CC(=O)NNc2ncnc3c2cnn3-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C22H22N6O3/c1-14-4-7-16(8-5-14)28-22-17(12-25-28)21(23-13-24-22)27-26-20(29)11-15-6-9-18(30-2)19(10-15)31-3/h4-10,12-13H,11H2,1-3H3,(H,26,29)(H,23,24,27)
InChIKeyVHZMYBKHBSHJRV-UHFFFAOYSA-N
XLogP2.83
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N'-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N'-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide (CID 1419485) is 2-(3,4-dimethoxyphenyl)-N'-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N'-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N'-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide is COc1ccc(CC(=O)NNc2ncnc3c2cnn3-c2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N'-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide?
The InChIKey is VHZMYBKHBSHJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-14-4-7-16(8-5-14)28-22-17(12-25-28)21(23-13-24-22)27-26-20(29)11-15-6-9-18(30-2)19(10-15)31-3/h4-10,12-13H,11H2,1-3H3,(H,26,29)(H,23,24,27).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N'-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide?
2-(3,4-dimethoxyphenyl)-N'-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide has a molecular weight of 418.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N'-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide is sourced from PubChem (CID 1419485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).