[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone

C17H21N3O2 — CID 95174843

IUPAC[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESCOc1ccccc1C[C@@H]1CCCN(C(=O)c2ccn[nH]2)C1
InChIInChI=1S/C17H21N3O2/c1-22-16-7-3-2-6-14(16)11-13-5-4-10-20(12-13)17(21)15-8-9-18-19-15/h2-3,6-9,13H,4-5,10-12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyCLDKMCBXQDKEJW-ZDUSSCGKSA-N
MW299.37 g/mol
LogP2.51
Rot. Bonds4

About [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone

[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 95174843) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID95174843
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESCOc1ccccc1C[C@@H]1CCCN(C(=O)c2ccn[nH]2)C1
InChIInChI=1S/C17H21N3O2/c1-22-16-7-3-2-6-14(16)11-13-5-4-10-20(12-13)17(21)15-8-9-18-19-15/h2-3,6-9,13H,4-5,10-12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyCLDKMCBXQDKEJW-ZDUSSCGKSA-N
XLogP2.51
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-pyrazol-5-yl-[3-(quinolin-4-ylmethyl)piperidin-1-yl]methanone
CID 110098808
[3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 84583530
2-(2-methoxyphenyl)-1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 175652372
1-[3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 75375614
1-[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 95906930
1H-pyrazol-5-yl-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 95399020
[3-[[3-(dimethylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 110113329
[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95174845
2-(2-methoxyphenyl)-1-[3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 110113252
1H-pyrazol-5-yl-[(3S)-3-[(6-pyrrolidin-1-ylpyridazin-3-yl)methyl]piperidin-1-yl]methanone
CID 124948806
N-[(2-methoxyphenyl)methyl]-1-methyl-3-[[1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 92636604
[3-(methylamino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 63080160

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone (CID 95174843) is [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone is COc1ccccc1C[C@@H]1CCCN(C(=O)c2ccn[nH]2)C1.
What is the InChIKey of [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is CLDKMCBXQDKEJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-22-16-7-3-2-6-14(16)11-13-5-4-10-20(12-13)17(21)15-8-9-18-19-15/h2-3,6-9,13H,4-5,10-12H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 299.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 95174843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).