1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine

C18H11Cl3N4O — CID 8540874

IUPAC1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine
SMILESCc1ccc(Cl)cc1-n1ncc2c(Oc3ccc(Cl)cc3Cl)ncnc21
InChIInChI=1S/C18H11Cl3N4O/c1-10-2-3-12(20)7-15(10)25-17-13(8-24-25)18(23-9-22-17)26-16-5-4-11(19)6-14(16)21/h2-9H,1H3
InChIKeyMSSZJODATGJAMQ-UHFFFAOYSA-N
MW405.67 g/mol
LogP5.88
Rot. Bonds3

About 1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine

1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine (PubChem CID 8540874) has the molecular formula C18H11Cl3N4O and a molecular weight of 405.67 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine
PubChem CID8540874
Molecular FormulaC18H11Cl3N4O
Molecular Weight405.67 g/mol
Exact Mass404.00
IUPAC Name1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine
SMILESCc1ccc(Cl)cc1-n1ncc2c(Oc3ccc(Cl)cc3Cl)ncnc21
InChIInChI=1S/C18H11Cl3N4O/c1-10-2-3-12(20)7-15(10)25-17-13(8-24-25)18(23-9-22-17)26-16-5-4-11(19)6-14(16)21/h2-9H,1H3
InChIKeyMSSZJODATGJAMQ-UHFFFAOYSA-N
XLogP5.88
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 4737111
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]-3,4-dimethoxybenzohydrazide
CID 18851836
1-(5-chloro-2-methylphenyl)-N-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017407
1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 7205478
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]-2-methoxybenzohydrazide
CID 18851811
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
1-(2,4-dimethylphenyl)-4-(4-propan-2-ylphenoxy)pyrazolo[5,4-d]pyrimidine
CID 8540480
4-tert-butyl-N'-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
CID 17017416
1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine
CID 7205668

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine (CID 8540874) is 1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine is Cc1ccc(Cl)cc1-n1ncc2c(Oc3ccc(Cl)cc3Cl)ncnc21.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine?
The InChIKey is MSSZJODATGJAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3N4O/c1-10-2-3-12(20)7-15(10)25-17-13(8-24-25)18(23-9-22-17)26-16-5-4-11(19)6-14(16)21/h2-9H,1H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine?
1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine has a molecular weight of 405.67 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 8540874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).