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

C21H19ClN6O3 — CID 18851836

IUPACN'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1OC
InChIInChI=1S/C21H19ClN6O3/c1-12-4-6-14(22)9-16(12)28-20-15(10-25-28)19(23-11-24-20)26-27-21(29)13-5-7-17(30-2)18(8-13)31-3/h4-11H,1-3H3,(H,27,29)(H,23,24,26)
InChIKeySBOQTEWFQZAMFM-UHFFFAOYSA-N
MW438.88 g/mol
LogP3.55
Rot. Bonds6

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

N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide (PubChem CID 18851836) has the molecular formula C21H19ClN6O3 and a molecular weight of 438.88 g/mol. Its IUPAC name is N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide
PubChem CID18851836
Molecular FormulaC21H19ClN6O3
Molecular Weight438.88 g/mol
Exact Mass438.12
IUPAC NameN'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1OC
InChIInChI=1S/C21H19ClN6O3/c1-12-4-6-14(22)9-16(12)28-20-15(10-25-28)19(23-11-24-20)26-27-21(29)13-5-7-17(30-2)18(8-13)31-3/h4-11H,1-3H3,(H,27,29)(H,23,24,26)
InChIKeySBOQTEWFQZAMFM-UHFFFAOYSA-N
XLogP3.55
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 53.55
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-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methoxybenzohydrazide
CID 18851811
4-tert-butyl-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
CID 17017416
N'-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide
CID 8538979
N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 18851822
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]-2,2-dimethylpropanehydrazide
CID 8539031
3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
CID 17017462
[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]-4-methylbenzohydrazide
CID 17017695
N'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-hydroxybenzohydrazide
CID 18851857
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 N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide?
The IUPAC name of N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide (CID 18851836) is N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide.
What is the SMILES notation for N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide?
The canonical SMILES for N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide is COc1ccc(C(=O)NNc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1OC.
What is the InChIKey of N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide?
The InChIKey is SBOQTEWFQZAMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3/c1-12-4-6-14(22)9-16(12)28-20-15(10-25-28)19(23-11-24-20)26-27-21(29)13-5-7-17(30-2)18(8-13)31-3/h4-11H,1-3H3,(H,27,29)(H,23,24,26).
What are the key properties of N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide?
N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide has a molecular weight of 438.88 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3,4-dimethoxybenzohydrazide is sourced from PubChem (CID 18851836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).