1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone

C21H27N3O3 — CID 24792971

IUPAC1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
SMILESCCCn1cc(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)c(C)n1
InChIInChI=1S/C21H27N3O3/c1-3-8-24-13-18(15(2)22-24)12-23-9-4-5-17(11-23)21(25)16-6-7-19-20(10-16)27-14-26-19/h6-7,10,13,17H,3-5,8-9,11-12,14H2,1-2H3
InChIKeyBAFJMAGJVOMWPJ-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.43
Rot. Bonds6

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

1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone (PubChem CID 24792971) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
PubChem CID24792971
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
SMILESCCCn1cc(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)c(C)n1
InChIInChI=1S/C21H27N3O3/c1-3-8-24-13-18(15(2)22-24)12-23-9-4-5-17(11-23)21(25)16-6-7-19-20(10-16)27-14-26-19/h6-7,10,13,17H,3-5,8-9,11-12,14H2,1-2H3
InChIKeyBAFJMAGJVOMWPJ-UHFFFAOYSA-N
XLogP3.43
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
CID 45210836
1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone
CID 45248662
1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 42508881
1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone
CID 26391983
1,3-benzodioxol-5-yl-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanone
CID 45187766
(6-methoxynaphthalen-2-yl)-[(3S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 42453744
methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate
CID 42193338
3-(1,3-benzodioxole-5-carbonyl)-N,N-dimethylpiperidine-1-sulfonamide
CID 45176869
1,2-dihydroacenaphthylen-5-yl-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 45190197
[(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone
CID 26316620
6-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]pyrazine-2-carboxamide
CID 95559675
N-[N-(3,5-dimethylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46294030

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone (CID 24792971) is 1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone is CCCn1cc(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)c(C)n1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is BAFJMAGJVOMWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-8-24-13-18(15(2)22-24)12-23-9-4-5-17(11-23)21(25)16-6-7-19-20(10-16)27-14-26-19/h6-7,10,13,17H,3-5,8-9,11-12,14H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 369.47 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 24792971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).