2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol

C18H12Br2N6O — CID 135873537

IUPAC2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
SMILESOc1c(Br)cc(Br)cc1/C=N\Nc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H12Br2N6O/c19-12-6-11(16(27)15(20)7-12)8-23-25-17-14-9-24-26(18(14)22-10-21-17)13-4-2-1-3-5-13/h1-10,27H,(H,21,22,25)/b23-8-
InChIKeyDYMAONZNLPETFV-NYAPKIOYSA-N
MW488.14 g/mol
LogP4.49
Rot. Bonds4

About 2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol

2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol (PubChem CID 135873537) has the molecular formula C18H12Br2N6O and a molecular weight of 488.14 g/mol. Its IUPAC name is 2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
PubChem CID135873537
Molecular FormulaC18H12Br2N6O
Molecular Weight488.14 g/mol
Exact Mass485.94
IUPAC Name2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
SMILESOc1c(Br)cc(Br)cc1/C=N\Nc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H12Br2N6O/c19-12-6-11(16(27)15(20)7-12)8-23-25-17-14-9-24-26(18(14)22-10-21-17)13-4-2-1-3-5-13/h1-10,27H,(H,21,22,25)/b23-8-
InChIKeyDYMAONZNLPETFV-NYAPKIOYSA-N
XLogP4.49
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.14
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 72636247
N-[[4-(dimethylamino)phenyl]methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 3741959
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 135699371
2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol
CID 135684918
N-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 142854342
N-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 86601909
2,4-dibromo-6-[[(6-ethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 3601514
N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine
CID 72636240
N-[(3-methylphenyl)methylideneamino]-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 175967320
1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine
CID 78416977
1-(3-methoxyphenyl)-N-[(2-methoxy-4-pyridinyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 77313057
N-(4-iodophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 1390944

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol (CID 135873537) is 2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol is Oc1c(Br)cc(Br)cc1/C=N\Nc1ncnc2c1cnn2-c1ccccc1.
What is the InChIKey of 2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The InChIKey is DYMAONZNLPETFV-NYAPKIOYSA-N. The full InChI is InChI=1S/C18H12Br2N6O/c19-12-6-11(16(27)15(20)7-12)8-23-25-17-14-9-24-26(18(14)22-10-21-17)13-4-2-1-3-5-13/h1-10,27H,(H,21,22,25)/b23-8-.
What are the key properties of 2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol?
2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol has a molecular weight of 488.14 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135873537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).