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

C18H21N3O3 — CID 95338015

IUPAC1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
SMILESCc1cc(C)n([C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C18H21N3O3/c1-12-8-13(2)21(19-12)15-4-3-7-20(10-15)18(22)14-5-6-16-17(9-14)24-11-23-16/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3/t15-/m1/s1
InChIKeyJGCFBSHVNRPEIJ-OAHLLOKOSA-N
MW327.38 g/mol
LogP2.71
Rot. Bonds2

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

1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone (PubChem CID 95338015) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
PubChem CID95338015
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
SMILESCc1cc(C)n([C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C18H21N3O3/c1-12-8-13(2)21(19-12)15-4-3-7-20(10-15)18(22)14-5-6-16-17(9-14)24-11-23-16/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3/t15-/m1/s1
InChIKeyJGCFBSHVNRPEIJ-OAHLLOKOSA-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-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95737390
5-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 95347958
1,3-benzodioxol-5-yl-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158283
[6-(cyclopropylamino)-3-pyridinyl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95344948
3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 70725317
1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 125025134
2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile
CID 95606726
[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 95354154
[(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-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
1,3-benzodioxol-5-yl-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91892116
1-benzofuran-2-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95606705

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone (CID 95338015) is 1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone is Cc1cc(C)n([C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)n1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is JGCFBSHVNRPEIJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-8-13(2)21(19-12)15-4-3-7-20(10-15)18(22)14-5-6-16-17(9-14)24-11-23-16/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3/t15-/m1/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[(3R)-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-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95338015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).