N-hydroxy-6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrilium

C16H15N4O3+ — CID 149443241

IUPACN-hydroxy-6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrilium
SMILESCC(CO)c1c(-c2ccccc2)nc2c(C#[N+]O)c[nH]n2c1=O
InChIInChI=1S/C16H14N4O3/c1-10(9-21)13-14(11-5-3-2-4-6-11)19-15-12(8-18-23)7-17-20(15)16(13)22/h2-7,10,21,23H,9H2,1H3/p+1
InChIKeyVSPLTFUVTWSPEU-UHFFFAOYSA-O
MW311.32 g/mol
LogP1.86
Rot. Bonds3

About N-hydroxy-6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrilium

N-hydroxy-6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrilium (PubChem CID 149443241) has the molecular formula C16H15N4O3+ and a molecular weight of 311.32 g/mol. Its IUPAC name is N-hydroxy-6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrilium.

Molecular Properties

Compound NameN-hydroxy-6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrilium
PubChem CID149443241
Molecular FormulaC16H15N4O3+
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC NameN-hydroxy-6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrilium
SMILESCC(CO)c1c(-c2ccccc2)nc2c(C#[N+]O)c[nH]n2c1=O
InChIInChI=1S/C16H14N4O3/c1-10(9-21)13-14(11-5-3-2-4-6-11)19-15-12(8-18-23)7-17-20(15)16(13)22/h2-7,10,21,23H,9H2,1H3/p+1
InChIKeyVSPLTFUVTWSPEU-UHFFFAOYSA-O
XLogP1.86
TPSA94.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrilium?
The IUPAC name of N-hydroxy-6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrilium (CID 149443241) is N-hydroxy-6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrilium.
What is the SMILES notation for N-hydroxy-6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrilium?
The canonical SMILES for N-hydroxy-6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrilium is CC(CO)c1c(-c2ccccc2)nc2c(C#[N+]O)c[nH]n2c1=O.
What is the InChIKey of N-hydroxy-6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrilium?
The InChIKey is VSPLTFUVTWSPEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14N4O3/c1-10(9-21)13-14(11-5-3-2-4-6-11)19-15-12(8-18-23)7-17-20(15)16(13)22/h2-7,10,21,23H,9H2,1H3/p+1.
What are the key properties of N-hydroxy-6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrilium?
N-hydroxy-6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrilium has a molecular weight of 311.32 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrilium is sourced from PubChem (CID 149443241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).