3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one

C17H29N3O2 — CID 95349364

IUPAC3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one
SMILESCc1cnn(C[C@H]2CCCCN2C(=O)CCOCC(C)C)c1
InChIInChI=1S/C17H29N3O2/c1-14(2)13-22-9-7-17(21)20-8-5-4-6-16(20)12-19-11-15(3)10-18-19/h10-11,14,16H,4-9,12-13H2,1-3H3/t16-/m1/s1
InChIKeyOOMBHAQONUHYHI-MRXNPFEDSA-N
MW307.44 g/mol
LogP2.64
Rot. Bonds7

About 3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one

3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 95349364) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one
PubChem CID95349364
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one
SMILESCc1cnn(C[C@H]2CCCCN2C(=O)CCOCC(C)C)c1
InChIInChI=1S/C17H29N3O2/c1-14(2)13-22-9-7-17(21)20-8-5-4-6-16(20)12-19-11-15(3)10-18-19/h10-11,14,16H,4-9,12-13H2,1-3H3/t16-/m1/s1
InChIKeyOOMBHAQONUHYHI-MRXNPFEDSA-N
XLogP2.64
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyloxy-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95603267
N-[3-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
CID 56779064
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95316152
2-[(2R)-1-acetylpiperidin-2-yl]-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 95351455
2-[cyclopropyl(methyl)amino]-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95607626
(2S)-2-imidazol-1-yl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 95603290
1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 46957693
(3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]butan-1-one
CID 95603258
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95603055
2-cyclopentylsulfonyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 95605681
[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 56779011
2-cyclopentylsulfonyl-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 56802359

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one (CID 95349364) is 3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one is Cc1cnn(C[C@H]2CCCCN2C(=O)CCOCC(C)C)c1.
What is the InChIKey of 3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is OOMBHAQONUHYHI-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-14(2)13-22-9-7-17(21)20-8-5-4-6-16(20)12-19-11-15(3)10-18-19/h10-11,14,16H,4-9,12-13H2,1-3H3/t16-/m1/s1.
What are the key properties of 3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one?
3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 307.44 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95349364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).