1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

C20H28N4O2 — CID 70711912

IUPAC1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2CCCC(OCc3cccnc3)C2)c(C)c1C
InChIInChI=1S/C20H28N4O2/c1-15-16(2)22-24(17(15)3)11-8-20(25)23-10-5-7-19(13-23)26-14-18-6-4-9-21-12-18/h4,6,9,12,19H,5,7-8,10-11,13-14H2,1-3H3
InChIKeyGYMKNRKHONRVQS-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.80
Rot. Bonds6

About 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (PubChem CID 70711912) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
PubChem CID70711912
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2CCCC(OCc3cccnc3)C2)c(C)c1C
InChIInChI=1S/C20H28N4O2/c1-15-16(2)22-24(17(15)3)11-8-20(25)23-10-5-7-19(13-23)26-14-18-6-4-9-21-12-18/h4,6,9,12,19H,5,7-8,10-11,13-14H2,1-3H3
InChIKeyGYMKNRKHONRVQS-UHFFFAOYSA-N
XLogP2.80
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (CID 70711912) is 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is Cc1nn(CCC(=O)N2CCCC(OCc3cccnc3)C2)c(C)c1C.
What is the InChIKey of 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The InChIKey is GYMKNRKHONRVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15-16(2)22-24(17(15)3)11-8-20(25)23-10-5-7-19(13-23)26-14-18-6-4-9-21-12-18/h4,6,9,12,19H,5,7-8,10-11,13-14H2,1-3H3.
What are the key properties of 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one has a molecular weight of 356.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 70711912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).