3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

C17H28N4O — CID 70743481

IUPAC3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
SMILESCCCN1C[C@H]2CC[C@@H]1CN(C(=O)CCn1nccc1C)C2
InChIInChI=1S/C17H28N4O/c1-3-9-19-11-15-4-5-16(19)13-20(12-15)17(22)7-10-21-14(2)6-8-18-21/h6,8,15-16H,3-5,7,9-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyFVFGERKSPGUFQL-HZPDHXFCSA-N
MW304.44 g/mol
LogP1.91
Rot. Bonds5

About 3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one (PubChem CID 70743481) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
PubChem CID70743481
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
SMILESCCCN1C[C@H]2CC[C@@H]1CN(C(=O)CCn1nccc1C)C2
InChIInChI=1S/C17H28N4O/c1-3-9-19-11-15-4-5-16(19)13-20(12-15)17(22)7-10-21-14(2)6-8-18-21/h6,8,15-16H,3-5,7,9-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyFVFGERKSPGUFQL-HZPDHXFCSA-N
XLogP1.91
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one?
The IUPAC name of 3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one (CID 70743481) is 3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one.
What is the SMILES notation for 3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one?
The canonical SMILES for 3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one is CCCN1C[C@H]2CC[C@@H]1CN(C(=O)CCn1nccc1C)C2.
What is the InChIKey of 3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one?
The InChIKey is FVFGERKSPGUFQL-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H28N4O/c1-3-9-19-11-15-4-5-16(19)13-20(12-15)17(22)7-10-21-14(2)6-8-18-21/h6,8,15-16H,3-5,7,9-13H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one?
3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one has a molecular weight of 304.44 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one is sourced from PubChem (CID 70743481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).