3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

C18H30N4O2 — CID 133119675

IUPAC3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(C(=O)CCc1n[nH]c(C)c1C)C2
InChIInChI=1S/C18H30N4O2/c1-13-14(2)19-20-17(13)6-7-18(23)22-11-15-4-5-16(12-22)21(10-15)8-9-24-3/h15-16H,4-12H2,1-3H3,(H,19,20)/t15-,16-/m0/s1
InChIKeyWSUFRVHTFFIQAY-HOTGVXAUSA-N
MW334.46 g/mol
LogP1.53
Rot. Bonds6

About 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one (PubChem CID 133119675) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
PubChem CID133119675
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(C(=O)CCc1n[nH]c(C)c1C)C2
InChIInChI=1S/C18H30N4O2/c1-13-14(2)19-20-17(13)6-7-18(23)22-11-15-4-5-16(12-22)21(10-15)8-9-24-3/h15-16H,4-12H2,1-3H3,(H,19,20)/t15-,16-/m0/s1
InChIKeyWSUFRVHTFFIQAY-HOTGVXAUSA-N
XLogP1.53
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one?
The IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one (CID 133119675) is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one.
What is the SMILES notation for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one?
The canonical SMILES for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one is COCCN1C[C@@H]2CC[C@H]1CN(C(=O)CCc1n[nH]c(C)c1C)C2.
What is the InChIKey of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one?
The InChIKey is WSUFRVHTFFIQAY-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-13-14(2)19-20-17(13)6-7-18(23)22-11-15-4-5-16(12-22)21(10-15)8-9-24-3/h15-16H,4-12H2,1-3H3,(H,19,20)/t15-,16-/m0/s1.
What are the key properties of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one?
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one has a molecular weight of 334.46 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one is sourced from PubChem (CID 133119675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).