[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone

C20H24ClN3O3 — CID 72846958

IUPAC[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1c(Cl)c(C(=O)N2CCCC(C)(Cc3ccc4c(c3)OCO4)C2)nn1C
InChIInChI=1S/C20H24ClN3O3/c1-13-17(21)18(22-23(13)3)19(25)24-8-4-7-20(2,11-24)10-14-5-6-15-16(9-14)27-12-26-15/h5-6,9H,4,7-8,10-12H2,1-3H3
InChIKeyXPBKSSBPOYJVHW-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.60
Rot. Bonds3

About [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone

[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone (PubChem CID 72846958) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone
PubChem CID72846958
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1c(Cl)c(C(=O)N2CCCC(C)(Cc3ccc4c(c3)OCO4)C2)nn1C
InChIInChI=1S/C20H24ClN3O3/c1-13-17(21)18(22-23(13)3)19(25)24-8-4-7-20(2,11-24)10-14-5-6-15-16(9-14)27-12-26-15/h5-6,9H,4,7-8,10-12H2,1-3H3
InChIKeyXPBKSSBPOYJVHW-UHFFFAOYSA-N
XLogP3.60
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone (CID 72846958) is [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone is Cc1c(Cl)c(C(=O)N2CCCC(C)(Cc3ccc4c(c3)OCO4)C2)nn1C.
What is the InChIKey of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is XPBKSSBPOYJVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-13-17(21)18(22-23(13)3)19(25)24-8-4-7-20(2,11-24)10-14-5-6-15-16(9-14)27-12-26-15/h5-6,9H,4,7-8,10-12H2,1-3H3.
What are the key properties of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone?
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 389.88 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 72846958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).