3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

C16H25ClN4O2 — CID 72883282

IUPAC3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(C(=O)CCn1cc(Cl)cn1)C2
InChIInChI=1S/C16H25ClN4O2/c1-23-7-6-19-9-13-2-3-15(19)12-20(10-13)16(22)4-5-21-11-14(17)8-18-21/h8,11,13,15H,2-7,9-10,12H2,1H3/t13-,15-/m1/s1
InChIKeyOUUQBSFIRAMIIB-UKRRQHHQSA-N
MW340.86 g/mol
LogP1.50
Rot. Bonds6

About 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one (PubChem CID 72883282) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
PubChem CID72883282
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Name3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(C(=O)CCn1cc(Cl)cn1)C2
InChIInChI=1S/C16H25ClN4O2/c1-23-7-6-19-9-13-2-3-15(19)12-20(10-13)16(22)4-5-21-11-14(17)8-18-21/h8,11,13,15H,2-7,9-10,12H2,1H3/t13-,15-/m1/s1
InChIKeyOUUQBSFIRAMIIB-UKRRQHHQSA-N
XLogP1.50
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R*,5R*)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133110842
N,N-dimethyl-2-{(1S*,5R*)-6-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide
CID 133121321
N,N-dimethyl-2-[(1S,5R)-6-[3-(4-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 72916773
1-[3-(Azepane-1-carbonyl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropan-1-one
CID 46957728
(1S*,5R*)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70709532
1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-cyclohexyl-1,4-diazepane
CID 70715350
(1S*,5R*)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70719398
3-(4-Chloropyrazol-1-yl)-1-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one
CID 70735720
(1S*,5R*)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70738395
1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 70758885
4-({1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2-piperidinyl}methyl)morpholine
CID 70783083
(1R*,5R*)-6-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70783552

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one (CID 72883282) is 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-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)CCn1cc(Cl)cn1)C2.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one?
The InChIKey is OUUQBSFIRAMIIB-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H25ClN4O2/c1-23-7-6-19-9-13-2-3-15(19)12-20(10-13)16(22)4-5-21-11-14(17)8-18-21/h8,11,13,15H,2-7,9-10,12H2,1H3/t13-,15-/m1/s1.
What are the key properties of 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one?
3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one has a molecular weight of 340.86 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one is sourced from PubChem (CID 72883282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).