1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C20H28N4O2 — CID 131928531

IUPAC1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC(OCc2ccccn2)CC1
InChIInChI=1S/C20H28N4O2/c1-15-19(16(2)23(3)22-15)7-8-20(25)24-12-9-18(10-13-24)26-14-17-6-4-5-11-21-17/h4-6,11,18H,7-10,12-14H2,1-3H3
InChIKeyHHFLZBZHOVYWIZ-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.57
Rot. Bonds6

About 1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 131928531) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID131928531
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC(OCc2ccccn2)CC1
InChIInChI=1S/C20H28N4O2/c1-15-19(16(2)23(3)22-15)7-8-20(25)24-12-9-18(10-13-24)26-14-17-6-4-5-11-21-17/h4-6,11,18H,7-10,12-14H2,1-3H3
InChIKeyHHFLZBZHOVYWIZ-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 131928531) is 1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCC(OCc2ccccn2)CC1.
What is the InChIKey of 1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is HHFLZBZHOVYWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15-19(16(2)23(3)22-15)7-8-20(25)24-12-9-18(10-13-24)26-14-17-6-4-5-11-21-17/h4-6,11,18H,7-10,12-14H2,1-3H3.
What are the key properties of 1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 356.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 131928531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).