N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide

C20H17ClN6O2 — CID 18851811

IUPACN'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc2c1cnn2-c1cc(Cl)ccc1C
InChIInChI=1S/C20H17ClN6O2/c1-12-7-8-13(21)9-16(12)27-19-15(10-24-27)18(22-11-23-19)25-26-20(28)14-5-3-4-6-17(14)29-2/h3-11H,1-2H3,(H,26,28)(H,22,23,25)
InChIKeyAGCOWLCNTYTJBM-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.54
Rot. Bonds5

About N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide

N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide (PubChem CID 18851811) has the molecular formula C20H17ClN6O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide
PubChem CID18851811
Molecular FormulaC20H17ClN6O2
Molecular Weight408.85 g/mol
Exact Mass408.11
IUPAC NameN'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc2c1cnn2-c1cc(Cl)ccc1C
InChIInChI=1S/C20H17ClN6O2/c1-12-7-8-13(21)9-16(12)27-19-15(10-24-27)18(22-11-23-19)25-26-20(28)14-5-3-4-6-17(14)29-2/h3-11H,1-2H3,(H,26,28)(H,22,23,25)
InChIKeyAGCOWLCNTYTJBM-UHFFFAOYSA-N
XLogP3.54
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylbenzohydrazide
CID 8539064
N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide
CID 18851836
2,4-dichloro-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
CID 16801333
N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 18851822
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]-2,2-dimethylpropanehydrazide
CID 8539031
N'-[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylbenzohydrazide
CID 17017587
1-(5-chloro-2-methylphenyl)-N-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017407
N'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide
CID 8538979
[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 4737111
N'-(5-amino-6-chloropyrimidin-4-yl)-2-methoxybenzohydrazide
CID 23477575
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 17017695

Frequently Asked Questions

What is the IUPAC name of N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide?
The IUPAC name of N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide (CID 18851811) is N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide.
What is the SMILES notation for N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide?
The canonical SMILES for N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide is COc1ccccc1C(=O)NNc1ncnc2c1cnn2-c1cc(Cl)ccc1C.
What is the InChIKey of N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide?
The InChIKey is AGCOWLCNTYTJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2/c1-12-7-8-13(21)9-16(12)27-19-15(10-24-27)18(22-11-23-19)25-26-20(28)14-5-3-4-6-17(14)29-2/h3-11H,1-2H3,(H,26,28)(H,22,23,25).
What are the key properties of N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide?
N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide has a molecular weight of 408.85 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide is sourced from PubChem (CID 18851811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).