2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide

C15H27N4O+ — CID 9205506

IUPAC2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
SMILESCC(C)n1nccc1NC(=O)C[NH+]1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C15H26N4O/c1-11(2)19-14(5-6-16-19)17-15(20)10-18-8-12(3)7-13(4)9-18/h5-6,11-13H,7-10H2,1-4H3,(H,17,20)/p+1/t12-,13-/m1/s1
InChIKeyZHDFNIFAOBQEDC-CHWSQXEVSA-O
MW279.41 g/mol
LogP0.96
Rot. Bonds4

About 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide

2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide (PubChem CID 9205506) has the molecular formula C15H27N4O+ and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
PubChem CID9205506
Molecular FormulaC15H27N4O+
Molecular Weight279.41 g/mol
Exact Mass279.22
IUPAC Name2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
SMILESCC(C)n1nccc1NC(=O)C[NH+]1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C15H26N4O/c1-11(2)19-14(5-6-16-19)17-15(20)10-18-8-12(3)7-13(4)9-18/h5-6,11-13H,7-10H2,1-4H3,(H,17,20)/p+1/t12-,13-/m1/s1
InChIKeyZHDFNIFAOBQEDC-CHWSQXEVSA-O
XLogP0.96
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide (CID 9205506) is 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide is CC(C)n1nccc1NC(=O)C[NH+]1C[C@H](C)C[C@@H](C)C1.
What is the InChIKey of 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The InChIKey is ZHDFNIFAOBQEDC-CHWSQXEVSA-O. The full InChI is InChI=1S/C15H26N4O/c1-11(2)19-14(5-6-16-19)17-15(20)10-18-8-12(3)7-13(4)9-18/h5-6,11-13H,7-10H2,1-4H3,(H,17,20)/p+1/t12-,13-/m1/s1.
What are the key properties of 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide has a molecular weight of 279.41 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide is sourced from PubChem (CID 9205506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).