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

C19H13Cl3N6O — CID 16801333

IUPAC2,4-dichloro-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
SMILESCc1ccc(Cl)cc1-n1ncc2c(NNC(=O)c3ccc(Cl)cc3Cl)ncnc21
InChIInChI=1S/C19H13Cl3N6O/c1-10-2-3-12(21)7-16(10)28-18-14(8-25-28)17(23-9-24-18)26-27-19(29)13-5-4-11(20)6-15(13)22/h2-9H,1H3,(H,27,29)(H,23,24,26)
InChIKeyITNTWKSUGGTGGY-UHFFFAOYSA-N
MW447.71 g/mol
LogP4.84
Rot. Bonds4

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

2,4-dichloro-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide (PubChem CID 16801333) has the molecular formula C19H13Cl3N6O and a molecular weight of 447.71 g/mol. Its IUPAC name is 2,4-dichloro-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2,4-dichloro-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
PubChem CID16801333
Molecular FormulaC19H13Cl3N6O
Molecular Weight447.71 g/mol
Exact Mass446.02
IUPAC Name2,4-dichloro-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
SMILESCc1ccc(Cl)cc1-n1ncc2c(NNC(=O)c3ccc(Cl)cc3Cl)ncnc21
InChIInChI=1S/C19H13Cl3N6O/c1-10-2-3-12(21)7-16(10)28-18-14(8-25-28)17(23-9-24-18)26-27-19(29)13-5-4-11(20)6-15(13)22/h2-9H,1H3,(H,27,29)(H,23,24,26)
InChIKeyITNTWKSUGGTGGY-UHFFFAOYSA-N
XLogP4.84
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.71
LogP ≤ 54.84
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]-2-methylbenzohydrazide
CID 8539064
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-methoxybenzohydrazide
CID 18851811
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-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,4-dimethoxybenzohydrazide
CID 18851836
[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 4737111
N'-[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylbenzohydrazide
CID 17017587
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 17017695
N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide
CID 18851852
1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine
CID 8540874
N'-[5-amino-6-(propylamino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19135477

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2,4-dichloro-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide (CID 16801333) is 2,4-dichloro-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2,4-dichloro-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2,4-dichloro-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide is Cc1ccc(Cl)cc1-n1ncc2c(NNC(=O)c3ccc(Cl)cc3Cl)ncnc21.
What is the InChIKey of 2,4-dichloro-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide?
The InChIKey is ITNTWKSUGGTGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N6O/c1-10-2-3-12(21)7-16(10)28-18-14(8-25-28)17(23-9-24-18)26-27-19(29)13-5-4-11(20)6-15(13)22/h2-9H,1H3,(H,27,29)(H,23,24,26).
What are the key properties of 2,4-dichloro-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide?
2,4-dichloro-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide has a molecular weight of 447.71 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 16801333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).