1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one

C13H19ClFN3O — CID 162486542

IUPAC1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one
SMILESCc1cnn([C@H]2CCN(C(=O)C(C)C)C[C@@H]2F)c1Cl
InChIInChI=1S/C13H19ClFN3O/c1-8(2)13(19)17-5-4-11(10(15)7-17)18-12(14)9(3)6-16-18/h6,8,10-11H,4-5,7H2,1-3H3/t10-,11-/m0/s1
InChIKeyABNGMGJQTUMWDA-QWRGUYRKSA-N
MW287.77 g/mol
LogP2.61
Rot. Bonds2

About 1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one

1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one (PubChem CID 162486542) has the molecular formula C13H19ClFN3O and a molecular weight of 287.77 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one
PubChem CID162486542
Molecular FormulaC13H19ClFN3O
Molecular Weight287.77 g/mol
Exact Mass287.12
IUPAC Name1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one
SMILESCc1cnn([C@H]2CCN(C(=O)C(C)C)C[C@@H]2F)c1Cl
InChIInChI=1S/C13H19ClFN3O/c1-8(2)13(19)17-5-4-11(10(15)7-17)18-12(14)9(3)6-16-18/h6,8,10-11H,4-5,7H2,1-3H3/t10-,11-/m0/s1
InChIKeyABNGMGJQTUMWDA-QWRGUYRKSA-N
XLogP2.61
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.61
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]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one (CID 162486542) is 1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one is Cc1cnn([C@H]2CCN(C(=O)C(C)C)C[C@@H]2F)c1Cl.
What is the InChIKey of 1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is ABNGMGJQTUMWDA-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H19ClFN3O/c1-8(2)13(19)17-5-4-11(10(15)7-17)18-12(14)9(3)6-16-18/h6,8,10-11H,4-5,7H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one?
1-[(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 287.77 g/mol, XLogP of 2.61, 2 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]-2-methylpropan-1-one is sourced from PubChem (CID 162486542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).