4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine

C17H11N5O3 — CID 167971445

IUPAC4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESO=[N+]([O-])c1ccc(Oc2ncnc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C17H11N5O3/c23-22(24)13-6-8-14(9-7-13)25-17-15-10-20-21(16(15)18-11-19-17)12-4-2-1-3-5-12/h1-11H
InChIKeyFHIBRMLIHCCZHA-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.52
Rot. Bonds4

About 4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine

4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 167971445) has the molecular formula C17H11N5O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID167971445
Molecular FormulaC17H11N5O3
Molecular Weight333.31 g/mol
Exact Mass333.09
IUPAC Name4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESO=[N+]([O-])c1ccc(Oc2ncnc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C17H11N5O3/c23-22(24)13-6-8-14(9-7-13)25-17-15-10-20-21(16(15)18-11-19-17)12-4-2-1-3-5-12/h1-11H
InChIKeyFHIBRMLIHCCZHA-UHFFFAOYSA-N
XLogP3.52
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine (CID 167971445) is 4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine is O=[N+]([O-])c1ccc(Oc2ncnc3c2cnn3-c2ccccc2)cc1.
What is the InChIKey of 4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is FHIBRMLIHCCZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O3/c23-22(24)13-6-8-14(9-7-13)25-17-15-10-20-21(16(15)18-11-19-17)12-4-2-1-3-5-12/h1-11H.
What are the key properties of 4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine?
4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 333.31 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 167971445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).