methyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate

C19H14ClN5O3 — CID 108778450

IUPACmethyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)c1O
InChIInChI=1S/C19H14ClN5O3/c1-28-19(27)13-6-3-7-15(16(13)26)24-17-14-9-23-25(18(14)22-10-21-17)12-5-2-4-11(20)8-12/h2-10,26H,1H3,(H,21,22,24)
InChIKeyZGHSVMKGHWVKPN-UHFFFAOYSA-N
MW395.81 g/mol
LogP3.70
Rot. Bonds4

About methyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate

methyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate (PubChem CID 108778450) has the molecular formula C19H14ClN5O3 and a molecular weight of 395.81 g/mol. Its IUPAC name is methyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate
PubChem CID108778450
Molecular FormulaC19H14ClN5O3
Molecular Weight395.81 g/mol
Exact Mass395.08
IUPAC Namemethyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)c1O
InChIInChI=1S/C19H14ClN5O3/c1-28-19(27)13-6-3-7-15(16(13)26)24-17-14-9-23-25(18(14)22-10-21-17)12-5-2-4-11(20)8-12/h2-10,26H,1H3,(H,21,22,24)
InChIKeyZGHSVMKGHWVKPN-UHFFFAOYSA-N
XLogP3.70
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17017215
1-(3-chlorophenyl)-N-(3,5-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 41476368
ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate
CID 108773589
1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017275
1-(3-chlorophenyl)-N-(4-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017293
diethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate
CID 108776169
1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
CID 17017238
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
CID 17017298
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 17017695
N-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-[(dimethylamino)methyl]-1,3-thiazol-2-amine
CID 108771802
1-(3-chloro-4-methylphenyl)-N-(2,3-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017519
4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide
CID 108777718

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate (CID 108778450) is methyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate is COC(=O)c1cccc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)c1O.
What is the InChIKey of methyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate?
The InChIKey is ZGHSVMKGHWVKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O3/c1-28-19(27)13-6-3-7-15(16(13)26)24-17-14-9-23-25(18(14)22-10-21-17)12-5-2-4-11(20)8-12/h2-10,26H,1H3,(H,21,22,24).
What are the key properties of methyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate?
methyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate has a molecular weight of 395.81 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 108778450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).