2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one

C17H18N8O2 — CID 143687150

IUPAC2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
SMILESO=c1c(-n2ccnn2)c[nH]n1-c1cc(N2C3C[C@H](O)C[C@@H]4CCC342)ncn1
InChIInChI=1S/C17H18N8O2/c26-11-5-10-1-2-17(10)13(6-11)24(17)14-7-15(19-9-18-14)25-16(27)12(8-21-25)23-4-3-20-22-23/h3-4,7-11,13,21,26H,1-2,5-6H2/t10-,11+,13?,17?,24?/m0/s1
InChIKeyLZSOAULNWFBMLM-YQQRIUSKSA-N
MW366.39 g/mol
LogP0.03
Rot. Bonds3

About 2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one

2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one (PubChem CID 143687150) has the molecular formula C17H18N8O2 and a molecular weight of 366.39 g/mol. Its IUPAC name is 2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
PubChem CID143687150
Molecular FormulaC17H18N8O2
Molecular Weight366.39 g/mol
Exact Mass366.16
IUPAC Name2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
SMILESO=c1c(-n2ccnn2)c[nH]n1-c1cc(N2C3C[C@H](O)C[C@@H]4CCC342)ncn1
InChIInChI=1S/C17H18N8O2/c26-11-5-10-1-2-17(10)13(6-11)24(17)14-7-15(19-9-18-14)25-16(27)12(8-21-25)23-4-3-20-22-23/h3-4,7-11,13,21,26H,1-2,5-6H2/t10-,11+,13?,17?,24?/m0/s1
InChIKeyLZSOAULNWFBMLM-YQQRIUSKSA-N
XLogP0.03
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[6-[(5R,7S)-5-hydroxy-2-azabicyclo[5.2.0]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
CID 68202289
2-[6-[(5R,7S)-5-hydroxy-2-azabicyclo[5.2.0]nonan-2-yl]pyrimidin-4-yl]-4-imidazol-1-yl-1H-pyrazol-3-one
CID 70299561

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
The IUPAC name of 2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one (CID 143687150) is 2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one is O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2C3C[C@H](O)C[C@@H]4CCC342)ncn1.
What is the InChIKey of 2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
The InChIKey is LZSOAULNWFBMLM-YQQRIUSKSA-N. The full InChI is InChI=1S/C17H18N8O2/c26-11-5-10-1-2-17(10)13(6-11)24(17)14-7-15(19-9-18-14)25-16(27)12(8-21-25)23-4-3-20-22-23/h3-4,7-11,13,21,26H,1-2,5-6H2/t10-,11+,13?,17?,24?/m0/s1.
What are the key properties of 2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one has a molecular weight of 366.39 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 143687150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).