1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one

C19H31N3O3 — CID 56779122

IUPAC1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one
SMILESCc1cnn(CC2CCCCN2C(=O)C(C)OCC2CCCCO2)c1
InChIInChI=1S/C19H31N3O3/c1-15-11-20-21(12-15)13-17-7-3-5-9-22(17)19(23)16(2)25-14-18-8-4-6-10-24-18/h11-12,16-18H,3-10,13-14H2,1-2H3
InChIKeyXQUCMTUDYCGHBJ-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.55
Rot. Bonds6

About 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one

1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one (PubChem CID 56779122) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one
PubChem CID56779122
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one
SMILESCc1cnn(CC2CCCCN2C(=O)C(C)OCC2CCCCO2)c1
InChIInChI=1S/C19H31N3O3/c1-15-11-20-21(12-15)13-17-7-3-5-9-22(17)19(23)16(2)25-14-18-8-4-6-10-24-18/h11-12,16-18H,3-10,13-14H2,1-2H3
InChIKeyXQUCMTUDYCGHBJ-UHFFFAOYSA-N
XLogP2.55
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one?
The IUPAC name of 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one (CID 56779122) is 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one.
What is the SMILES notation for 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one?
The canonical SMILES for 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one is Cc1cnn(CC2CCCCN2C(=O)C(C)OCC2CCCCO2)c1.
What is the InChIKey of 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one?
The InChIKey is XQUCMTUDYCGHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-15-11-20-21(12-15)13-17-7-3-5-9-22(17)19(23)16(2)25-14-18-8-4-6-10-24-18/h11-12,16-18H,3-10,13-14H2,1-2H3.
What are the key properties of 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one?
1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one has a molecular weight of 349.48 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one is sourced from PubChem (CID 56779122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).