1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone

C11H17FN4O — CID 146552640

IUPAC1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2ncc(N)c2C)[C@@H](F)C1
InChIInChI=1S/C11H17FN4O/c1-7-10(13)5-14-16(7)11-3-4-15(8(2)17)6-9(11)12/h5,9,11H,3-4,6,13H2,1-2H3/t9-,11?/m0/s1
InChIKeyKRKAPAKSIOAINV-FTNKSUMCSA-N
MW240.28 g/mol
LogP0.91
Rot. Bonds1

About 1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone

1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone (PubChem CID 146552640) has the molecular formula C11H17FN4O and a molecular weight of 240.28 g/mol. Its IUPAC name is 1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone
PubChem CID146552640
Molecular FormulaC11H17FN4O
Molecular Weight240.28 g/mol
Exact Mass240.14
IUPAC Name1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2ncc(N)c2C)[C@@H](F)C1
InChIInChI=1S/C11H17FN4O/c1-7-10(13)5-14-16(7)11-3-4-15(8(2)17)6-9(11)12/h5,9,11H,3-4,6,13H2,1-2H3/t9-,11?/m0/s1
InChIKeyKRKAPAKSIOAINV-FTNKSUMCSA-N
XLogP0.91
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone (CID 146552640) is 1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone is CC(=O)N1CCC(n2ncc(N)c2C)[C@@H](F)C1.
What is the InChIKey of 1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone?
The InChIKey is KRKAPAKSIOAINV-FTNKSUMCSA-N. The full InChI is InChI=1S/C11H17FN4O/c1-7-10(13)5-14-16(7)11-3-4-15(8(2)17)6-9(11)12/h5,9,11H,3-4,6,13H2,1-2H3/t9-,11?/m0/s1.
What are the key properties of 1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone?
1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone has a molecular weight of 240.28 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone is sourced from PubChem (CID 146552640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).