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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Related Compounds

1-phenyl-4-(4-propan-2-ylphenoxy)pyrazolo[5,4-d]pyrimidine
CID 8539191
4-(4-methylphenoxy)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 8539532
4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 133309285
1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine
CID 7205668
1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1423093
4-(4-fluorophenoxy)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 8539514
2-methyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxypropan-2-amine
CID 64538208
4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol
CID 91898187
5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole
CID 127256525
2-chloro-5-nitro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
CID 71593660
4-(3,4-dimethylphenoxy)-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidine
CID 8540129
4-(naphthalen-1-ylmethoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 2095018

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).