2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one

C19H27N5O — CID 125016939

IUPAC2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCn1nccc1-c1cncc(C[C@@H]2CCCN(C(=O)C(C)(C)C)C2)n1
InChIInChI=1S/C19H27N5O/c1-19(2,3)18(25)24-9-5-6-14(13-24)10-15-11-20-12-16(22-15)17-7-8-21-23(17)4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-/m0/s1
InChIKeyXDVFEOBKRUUQMO-AWEZNQCLSA-N
MW341.46 g/mol
LogP2.70
Rot. Bonds3

About 2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 125016939) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one
PubChem CID125016939
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCn1nccc1-c1cncc(C[C@@H]2CCCN(C(=O)C(C)(C)C)C2)n1
InChIInChI=1S/C19H27N5O/c1-19(2,3)18(25)24-9-5-6-14(13-24)10-15-11-20-12-16(22-15)17-7-8-21-23(17)4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-/m0/s1
InChIKeyXDVFEOBKRUUQMO-AWEZNQCLSA-N
XLogP2.70
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 124995802
2-[[(3R)-1-methylpiperidin-3-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrazine
CID 125010660
2,2-dimethyl-1-[(3R)-3-[[5-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 124969820
1-[(3R)-3-[[6-(2-ethylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 124970434
2-(2-methylpyrazol-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrazine
CID 125014329
5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 110120519
1-[(3S)-3-[[6-(2-ethylpyrazol-3-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]ethanone
CID 124949029
1-[3-[(6-pyridin-3-ylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 110257442
2,2-dimethyl-1-[3-[[6-(2-propylpyrazol-3-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 127246022
1-[3-[(6-phenylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 110255816
2,2-dimethyl-1-[3-[[6-(4-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 110131734
[(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone
CID 125008856

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one (CID 125016939) is 2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one is Cn1nccc1-c1cncc(C[C@@H]2CCCN(C(=O)C(C)(C)C)C2)n1.
What is the InChIKey of 2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is XDVFEOBKRUUQMO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N5O/c1-19(2,3)18(25)24-9-5-6-14(13-24)10-15-11-20-12-16(22-15)17-7-8-21-23(17)4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-/m0/s1.
What are the key properties of 2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 341.46 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 125016939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).