4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol

C18H13N7O3 — CID 91898187

IUPAC4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(C/N=N/c2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C18H13N7O3/c26-16-7-6-14(25(27)28)8-12(16)9-21-23-17-15-10-22-24(18(15)20-11-19-17)13-4-2-1-3-5-13/h1-8,10-11,26H,9H2/b23-21+
InChIKeyDTIJBVYNWLFURD-XTQSDGFTSA-N
MW375.35 g/mol
LogP3.71
Rot. Bonds5

About 4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol

4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol (PubChem CID 91898187) has the molecular formula C18H13N7O3 and a molecular weight of 375.35 g/mol. Its IUPAC name is 4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol.

Molecular Properties

Compound Name4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol
PubChem CID91898187
Molecular FormulaC18H13N7O3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Name4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(C/N=N/c2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C18H13N7O3/c26-16-7-6-14(25(27)28)8-12(16)9-21-23-17-15-10-22-24(18(15)20-11-19-17)13-4-2-1-3-5-13/h1-8,10-11,26H,9H2/b23-21+
InChIKeyDTIJBVYNWLFURD-XTQSDGFTSA-N
XLogP3.71
TPSA131.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol?
The IUPAC name of 4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol (CID 91898187) is 4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol.
What is the SMILES notation for 4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol?
The canonical SMILES for 4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol is O=[N+]([O-])c1ccc(O)c(C/N=N/c2ncnc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of 4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol?
The InChIKey is DTIJBVYNWLFURD-XTQSDGFTSA-N. The full InChI is InChI=1S/C18H13N7O3/c26-16-7-6-14(25(27)28)8-12(16)9-21-23-17-15-10-22-24(18(15)20-11-19-17)13-4-2-1-3-5-13/h1-8,10-11,26H,9H2/b23-21+.
What are the key properties of 4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol?
4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol has a molecular weight of 375.35 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol is sourced from PubChem (CID 91898187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).