4-nitro-2-(2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenol

C18H12N4O3 — CID 135750241

IUPAC4-nitro-2-(2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2ccnc3cc(-c4ccccc4)nn23)c1
InChIInChI=1S/C18H12N4O3/c23-17-7-6-13(22(24)25)10-14(17)16-8-9-19-18-11-15(20-21(16)18)12-4-2-1-3-5-12/h1-11,23H
InChIKeyQHGAUXVOXJVSIE-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.68
Rot. Bonds3

About 4-nitro-2-(2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenol

4-nitro-2-(2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenol (PubChem CID 135750241) has the molecular formula C18H12N4O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 4-nitro-2-(2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenol.

Molecular Properties

Compound Name4-nitro-2-(2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenol
PubChem CID135750241
Molecular FormulaC18H12N4O3
Molecular Weight332.32 g/mol
Exact Mass332.09
IUPAC Name4-nitro-2-(2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2ccnc3cc(-c4ccccc4)nn23)c1
InChIInChI=1S/C18H12N4O3/c23-17-7-6-13(22(24)25)10-14(17)16-8-9-19-18-11-15(20-21(16)18)12-4-2-1-3-5-12/h1-11,23H
InChIKeyQHGAUXVOXJVSIE-UHFFFAOYSA-N
XLogP3.68
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-2-(2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenol?
The IUPAC name of 4-nitro-2-(2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenol (CID 135750241) is 4-nitro-2-(2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenol.
What is the SMILES notation for 4-nitro-2-(2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenol?
The canonical SMILES for 4-nitro-2-(2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenol is O=[N+]([O-])c1ccc(O)c(-c2ccnc3cc(-c4ccccc4)nn23)c1.
What is the InChIKey of 4-nitro-2-(2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenol?
The InChIKey is QHGAUXVOXJVSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3/c23-17-7-6-13(22(24)25)10-14(17)16-8-9-19-18-11-15(20-21(16)18)12-4-2-1-3-5-12/h1-11,23H.
What are the key properties of 4-nitro-2-(2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenol?
4-nitro-2-(2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenol has a molecular weight of 332.32 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenol is sourced from PubChem (CID 135750241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).