1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone

C18H21N3O3 — CID 95737390

IUPAC1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
SMILESCc1cc(C)n([C@H]2CCCN(C(=O)c3cccc4c3OCO4)C2)n1
InChIInChI=1S/C18H21N3O3/c1-12-9-13(2)21(19-12)14-5-4-8-20(10-14)18(22)15-6-3-7-16-17(15)24-11-23-16/h3,6-7,9,14H,4-5,8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyINFZQLUBWHBJPS-AWEZNQCLSA-N
MW327.38 g/mol
LogP2.71
Rot. Bonds2

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

1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone (PubChem CID 95737390) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
PubChem CID95737390
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
SMILESCc1cc(C)n([C@H]2CCCN(C(=O)c3cccc4c3OCO4)C2)n1
InChIInChI=1S/C18H21N3O3/c1-12-9-13(2)21(19-12)14-5-4-8-20(10-14)18(22)15-6-3-7-16-17(15)24-11-23-16/h3,6-7,9,14H,4-5,8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyINFZQLUBWHBJPS-AWEZNQCLSA-N
XLogP2.71
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95338015
1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514469
1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734307
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95348926
1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone
CID 95021274
1-benzofuran-2-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95606705
[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 95354154
[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 95737303
5-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 95347958
[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-quinoxalin-2-ylmethanone
CID 95346427
2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile
CID 95606726
(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone (CID 95737390) is 1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone is Cc1cc(C)n([C@H]2CCCN(C(=O)c3cccc4c3OCO4)C2)n1.
What is the InChIKey of 1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is INFZQLUBWHBJPS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-9-13(2)21(19-12)14-5-4-8-20(10-14)18(22)15-6-3-7-16-17(15)24-11-23-16/h3,6-7,9,14H,4-5,8,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone?
1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 327.38 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95737390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).