2-[(1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

C16H24ClN5O2 — CID 72912781

IUPAC2-[(1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1nn(C)cc1Cl)C2
InChIInChI=1S/C16H24ClN5O2/c1-19(2)14(23)10-21-6-11-4-5-12(8-21)22(7-11)16(24)15-13(17)9-20(3)18-15/h9,11-12H,4-8,10H2,1-3H3/t11-,12+/m0/s1
InChIKeySFHJLNHDOQHALT-NWDGAFQWSA-N
MW353.85 g/mol
LogP0.70
Rot. Bonds3

About 2-[(1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

2-[(1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide (PubChem CID 72912781) has the molecular formula C16H24ClN5O2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 2-[(1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
PubChem CID72912781
Molecular FormulaC16H24ClN5O2
Molecular Weight353.85 g/mol
Exact Mass353.16
IUPAC Name2-[(1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1nn(C)cc1Cl)C2
InChIInChI=1S/C16H24ClN5O2/c1-19(2)14(23)10-21-6-11-4-5-12(8-21)22(7-11)16(24)15-13(17)9-20(3)18-15/h9,11-12H,4-8,10H2,1-3H3/t11-,12+/m0/s1
InChIKeySFHJLNHDOQHALT-NWDGAFQWSA-N
XLogP0.70
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 6469224
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CID 17020850
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CID 51389669
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CID 70723069
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CID 74231005
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CID 97126262
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CID 99739945
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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide (CID 72912781) is 2-[(1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1nn(C)cc1Cl)C2.
What is the InChIKey of 2-[(1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
The InChIKey is SFHJLNHDOQHALT-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H24ClN5O2/c1-19(2)14(23)10-21-6-11-4-5-12(8-21)22(7-11)16(24)15-13(17)9-20(3)18-15/h9,11-12H,4-8,10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of 2-[(1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
2-[(1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide has a molecular weight of 353.85 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 72912781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).