4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid

C20H16N6O2 — CID 91340645

IUPAC4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
SMILESCc1cccc(-n2ncc3c(/N=N/Cc4ccc(C(=O)O)cc4)ncnc32)c1
InChIInChI=1S/C20H16N6O2/c1-13-3-2-4-16(9-13)26-19-17(11-24-26)18(21-12-22-19)25-23-10-14-5-7-15(8-6-14)20(27)28/h2-9,11-12H,10H2,1H3,(H,27,28)/b25-23+
InChIKeyXCWVICKRRYCUIH-WJTDDFOZSA-N
MW372.39 g/mol
LogP4.11
Rot. Bonds5

About 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid

4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid (PubChem CID 91340645) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
PubChem CID91340645
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
SMILESCc1cccc(-n2ncc3c(/N=N/Cc4ccc(C(=O)O)cc4)ncnc32)c1
InChIInChI=1S/C20H16N6O2/c1-13-3-2-4-16(9-13)26-19-17(11-24-26)18(21-12-22-19)25-23-10-14-5-7-15(8-6-14)20(27)28/h2-9,11-12H,10H2,1H3,(H,27,28)/b25-23+
InChIKeyXCWVICKRRYCUIH-WJTDDFOZSA-N
XLogP4.11
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]aniline
CID 91412413
(3-fluoro-4-methoxyphenyl)methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene
CID 91135738
pyridin-4-ylmethyl-(1-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazene
CID 91895686
N,N-dibenzyl-1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-amine
CID 5189840
N-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide
CID 90967064
4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol
CID 91898187
1-(3-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866417
4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol
CID 70986581
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 24567807
3,4-dimethoxy-N'-[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
CID 17017462
N-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866423
N-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 3704584

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid (CID 91340645) is 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid is Cc1cccc(-n2ncc3c(/N=N/Cc4ccc(C(=O)O)cc4)ncnc32)c1.
What is the InChIKey of 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid?
The InChIKey is XCWVICKRRYCUIH-WJTDDFOZSA-N. The full InChI is InChI=1S/C20H16N6O2/c1-13-3-2-4-16(9-13)26-19-17(11-24-26)18(21-12-22-19)25-23-10-14-5-7-15(8-6-14)20(27)28/h2-9,11-12H,10H2,1H3,(H,27,28)/b25-23+.
What are the key properties of 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid?
4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid has a molecular weight of 372.39 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid is sourced from PubChem (CID 91340645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).