1-[1-[[(3S)-oxan-3-yl]methyl]pyrazol-4-yl]ethanone

C11H16N2O2 — CID 129498995

IUPAC1-[1-[[(3S)-oxan-3-yl]methyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C[C@@H]2CCCOC2)c1
InChIInChI=1S/C11H16N2O2/c1-9(14)11-5-12-13(7-11)6-10-3-2-4-15-8-10/h5,7,10H,2-4,6,8H2,1H3/t10-/m0/s1
InChIKeyHTCZTDGLVOZVJC-JTQLQIEISA-N
MW208.26 g/mol
LogP1.51
Rot. Bonds3

About 1-[1-[[(3S)-oxan-3-yl]methyl]pyrazol-4-yl]ethanone

1-[1-[[(3S)-oxan-3-yl]methyl]pyrazol-4-yl]ethanone (PubChem CID 129498995) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-[1-[[(3S)-oxan-3-yl]methyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[[(3S)-oxan-3-yl]methyl]pyrazol-4-yl]ethanone
PubChem CID129498995
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-[1-[[(3S)-oxan-3-yl]methyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C[C@@H]2CCCOC2)c1
InChIInChI=1S/C11H16N2O2/c1-9(14)11-5-12-13(7-11)6-10-3-2-4-15-8-10/h5,7,10H,2-4,6,8H2,1H3/t10-/m0/s1
InChIKeyHTCZTDGLVOZVJC-JTQLQIEISA-N
XLogP1.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]ethanone
CID 129368054
1-[1-(cyclopentylmethyl)pyrazol-4-yl]ethanone
CID 62727814
1-[1-(oxan-3-ylmethyl)pyrazol-4-yl]ethanamine
CID 122240744
[1-(oxan-3-ylmethyl)pyrazol-4-yl]methanol
CID 121207451
(E)-3-[1-(oxan-3-ylmethyl)pyrazol-4-yl]prop-2-enoic acid
CID 122240734
4-ethynyl-1-(oxan-3-ylmethyl)pyrazole
CID 122240733
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone
CID 79623164
1-[1-(cyclobutylmethyl)pyrazol-4-yl]propan-1-one
CID 65462054
(1S)-1-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]ethanamine
CID 130791829
[1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]methanol
CID 129368074
2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone
CID 122240834
4-acetyl-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 75370788

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(3S)-oxan-3-yl]methyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[[(3S)-oxan-3-yl]methyl]pyrazol-4-yl]ethanone (CID 129498995) is 1-[1-[[(3S)-oxan-3-yl]methyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[[(3S)-oxan-3-yl]methyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[[(3S)-oxan-3-yl]methyl]pyrazol-4-yl]ethanone is CC(=O)c1cnn(C[C@@H]2CCCOC2)c1.
What is the InChIKey of 1-[1-[[(3S)-oxan-3-yl]methyl]pyrazol-4-yl]ethanone?
The InChIKey is HTCZTDGLVOZVJC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16N2O2/c1-9(14)11-5-12-13(7-11)6-10-3-2-4-15-8-10/h5,7,10H,2-4,6,8H2,1H3/t10-/m0/s1.
What are the key properties of 1-[1-[[(3S)-oxan-3-yl]methyl]pyrazol-4-yl]ethanone?
1-[1-[[(3S)-oxan-3-yl]methyl]pyrazol-4-yl]ethanone has a molecular weight of 208.26 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(3S)-oxan-3-yl]methyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 129498995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).