1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone

C17H19N3O3 — CID 96514469

IUPAC1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
SMILESCc1cc([C@H]2CCCN(C(=O)c3cccc4c3OCO4)C2)n[nH]1
InChIInChI=1S/C17H19N3O3/c1-11-8-14(19-18-11)12-4-3-7-20(9-12)17(21)13-5-2-6-15-16(13)23-10-22-15/h2,5-6,8,12H,3-4,7,9-10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyTZNYAUOIIJGQSP-LBPRGKRZSA-N
MW313.36 g/mol
LogP2.47
Rot. Bonds2

About 1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone

1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone (PubChem CID 96514469) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
PubChem CID96514469
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
SMILESCc1cc([C@H]2CCCN(C(=O)c3cccc4c3OCO4)C2)n[nH]1
InChIInChI=1S/C17H19N3O3/c1-11-8-14(19-18-11)12-4-3-7-20(9-12)17(21)13-5-2-6-15-16(13)23-10-22-15/h2,5-6,8,12H,3-4,7,9-10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyTZNYAUOIIJGQSP-LBPRGKRZSA-N
XLogP2.47
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734307
(2-methoxy-3-pyridinyl)-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514391
(2,3-dimethoxyphenyl)-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 71926795
[2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 100629382
(2,5-dimethylfuran-3-yl)-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 97004396
(2,5-dimethylfuran-3-yl)-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 97004395
1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95737390
1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone
CID 95021274
2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 129356194
(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514397
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514506
[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone
CID 124855896

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone (CID 96514469) is 1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone is Cc1cc([C@H]2CCCN(C(=O)c3cccc4c3OCO4)C2)n[nH]1.
What is the InChIKey of 1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is TZNYAUOIIJGQSP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-8-14(19-18-11)12-4-3-7-20(9-12)17(21)13-5-2-6-15-16(13)23-10-22-15/h2,5-6,8,12H,3-4,7,9-10H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of 1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone?
1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 313.36 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 96514469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).