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

C23H23ClN6O — CID 17017416

IUPAC4-tert-butyl-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
SMILESCc1ccc(Cl)cc1-n1ncc2c(NNC(=O)c3ccc(C(C)(C)C)cc3)ncnc21
InChIInChI=1S/C23H23ClN6O/c1-14-5-10-17(24)11-19(14)30-21-18(12-27-30)20(25-13-26-21)28-29-22(31)15-6-8-16(9-7-15)23(2,3)4/h5-13H,1-4H3,(H,29,31)(H,25,26,28)
InChIKeySHBHEIHAXPXIDR-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.83
Rot. Bonds4

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

4-tert-butyl-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide (PubChem CID 17017416) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is 4-tert-butyl-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-tert-butyl-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
PubChem CID17017416
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name4-tert-butyl-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
SMILESCc1ccc(Cl)cc1-n1ncc2c(NNC(=O)c3ccc(C(C)(C)C)cc3)ncnc21
InChIInChI=1S/C23H23ClN6O/c1-14-5-10-17(24)11-19(14)30-21-18(12-27-30)20(25-13-26-21)28-29-22(31)15-6-8-16(9-7-15)23(2,3)4/h5-13H,1-4H3,(H,29,31)(H,25,26,28)
InChIKeySHBHEIHAXPXIDR-UHFFFAOYSA-N
XLogP4.83
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]pyridine-4-carbohydrazide
CID 18851822
N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanehydrazide
CID 8539031
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]-2-methylbenzohydrazide
CID 8539064
N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide
CID 18851811
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 17017695
[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 4737111
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
CID 17017298
N'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-hydroxybenzohydrazide
CID 18851857
N'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide
CID 8538979
1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 7205478

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-tert-butyl-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide (CID 17017416) is 4-tert-butyl-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-tert-butyl-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-tert-butyl-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide is Cc1ccc(Cl)cc1-n1ncc2c(NNC(=O)c3ccc(C(C)(C)C)cc3)ncnc21.
What is the InChIKey of 4-tert-butyl-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide?
The InChIKey is SHBHEIHAXPXIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c1-14-5-10-17(24)11-19(14)30-21-18(12-27-30)20(25-13-26-21)28-29-22(31)15-6-8-16(9-7-15)23(2,3)4/h5-13H,1-4H3,(H,29,31)(H,25,26,28).
What are the key properties of 4-tert-butyl-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide?
4-tert-butyl-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide has a molecular weight of 434.93 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 17017416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).