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

C11H15ClFN3O — CID 163907611

IUPAC1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](n2ncc(C)c2Cl)[C@@H](F)C1
InChIInChI=1S/C11H15ClFN3O/c1-7-5-14-16(11(7)12)10-3-4-15(8(2)17)6-9(10)13/h5,9-10H,3-4,6H2,1-2H3/t9-,10-/m0/s1
InChIKeyQPIMTKHFIGVEKH-UWVGGRQHSA-N
MW259.71 g/mol
LogP1.98
Rot. Bonds1

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

1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone (PubChem CID 163907611) has the molecular formula C11H15ClFN3O and a molecular weight of 259.71 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone
PubChem CID163907611
Molecular FormulaC11H15ClFN3O
Molecular Weight259.71 g/mol
Exact Mass259.09
IUPAC Name1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](n2ncc(C)c2Cl)[C@@H](F)C1
InChIInChI=1S/C11H15ClFN3O/c1-7-5-14-16(11(7)12)10-3-4-15(8(2)17)6-9(10)13/h5,9-10H,3-4,6H2,1-2H3/t9-,10-/m0/s1
InChIKeyQPIMTKHFIGVEKH-UWVGGRQHSA-N
XLogP1.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone (CID 163907611) is 1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone is CC(=O)N1CC[C@H](n2ncc(C)c2Cl)[C@@H](F)C1.
What is the InChIKey of 1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone?
The InChIKey is QPIMTKHFIGVEKH-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H15ClFN3O/c1-7-5-14-16(11(7)12)10-3-4-15(8(2)17)6-9(10)13/h5,9-10H,3-4,6H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone?
1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone has a molecular weight of 259.71 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone is sourced from PubChem (CID 163907611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).