3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide

C21H20N6O3 — CID 17017462

IUPAC3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
SMILESCOc1ccc(C(=O)NNc2ncnc3c2cnn3-c2cccc(C)c2)cc1OC
InChIInChI=1S/C21H20N6O3/c1-13-5-4-6-15(9-13)27-20-16(11-24-27)19(22-12-23-20)25-26-21(28)14-7-8-17(29-2)18(10-14)30-3/h4-12H,1-3H3,(H,26,28)(H,22,23,25)
InChIKeyQUNATYTWRMFZSN-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.90
Rot. Bonds6

About 3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide

3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide (PubChem CID 17017462) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
PubChem CID17017462
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
SMILESCOc1ccc(C(=O)NNc2ncnc3c2cnn3-c2cccc(C)c2)cc1OC
InChIInChI=1S/C21H20N6O3/c1-13-5-4-6-15(9-13)27-20-16(11-24-27)19(22-12-23-20)25-26-21(28)14-7-8-17(29-2)18(10-14)30-3/h4-12H,1-3H3,(H,26,28)(H,22,23,25)
InChIKeyQUNATYTWRMFZSN-UHFFFAOYSA-N
XLogP2.90
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.90
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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Related Compounds

N'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide
CID 8538979
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 17017695
N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide
CID 18851836
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
CID 17017298
4-(2-methoxy-4-methylphenoxy)-1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 8539459
N'-[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-hydroxybenzohydrazide
CID 18851863
4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CID 23400175
N'-[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylbenzohydrazide
CID 17017587
N'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-hydroxybenzohydrazide
CID 18851857
1-(3-fluorophenyl)-N-(2-methoxy-5-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110434966
N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)pyridine-3-carbohydrazide
CID 18851865
N'-[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 8539111

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide (CID 17017462) is 3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide is COc1ccc(C(=O)NNc2ncnc3c2cnn3-c2cccc(C)c2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide?
The InChIKey is QUNATYTWRMFZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-13-5-4-6-15(9-13)27-20-16(11-24-27)19(22-12-23-20)25-26-21(28)14-7-8-17(29-2)18(10-14)30-3/h4-12H,1-3H3,(H,26,28)(H,22,23,25).
What are the key properties of 3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide?
3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide has a molecular weight of 404.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 17017462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).