N'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide

C22H22N6O3 — CID 8538979

IUPACN'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1OC
InChIInChI=1S/C22H22N6O3/c1-13-5-7-17(14(2)9-13)28-21-16(11-25-28)20(23-12-24-21)26-27-22(29)15-6-8-18(30-3)19(10-15)31-4/h5-12H,1-4H3,(H,27,29)(H,23,24,26)
InChIKeyHTCJTURTLPYIAG-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.21
Rot. Bonds6

About N'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide

N'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide (PubChem CID 8538979) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is N'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide
PubChem CID8538979
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC NameN'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1OC
InChIInChI=1S/C22H22N6O3/c1-13-5-7-17(14(2)9-13)28-21-16(11-25-28)20(23-12-24-21)26-27-22(29)15-6-8-18(30-3)19(10-15)31-4/h5-12H,1-4H3,(H,27,29)(H,23,24,26)
InChIKeyHTCJTURTLPYIAG-UHFFFAOYSA-N
XLogP3.21
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.21
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

3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
CID 17017462
N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide
CID 18851836
N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide
CID 18851811
1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea
CID 15955031
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 17017695
N,1-bis(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 3850696
4-tert-butyl-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
CID 17017416
N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 18851822
1-(2,4-dimethylphenyl)-N-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 940192
N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 171352810
N-(2,3-dimethylphenyl)-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4055936
N'-[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylbenzohydrazide
CID 17017587

Frequently Asked Questions

What is the IUPAC name of N'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide?
The IUPAC name of N'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide (CID 8538979) is N'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide.
What is the SMILES notation for N'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide?
The canonical SMILES for N'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide is COc1ccc(C(=O)NNc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1OC.
What is the InChIKey of N'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide?
The InChIKey is HTCJTURTLPYIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-13-5-7-17(14(2)9-13)28-21-16(11-25-28)20(23-12-24-21)26-27-22(29)15-6-8-18(30-3)19(10-15)31-4/h5-12H,1-4H3,(H,27,29)(H,23,24,26).
What are the key properties of N'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide?
N'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide has a molecular weight of 418.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide is sourced from PubChem (CID 8538979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).