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

C14H22FN3O — CID 162486534

IUPAC1-[(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one
SMILESCc1cnn([C@H]2CCN(C(=O)C(C)C)C[C@@H]2F)c1C
InChIInChI=1S/C14H22FN3O/c1-9(2)14(19)17-6-5-13(12(15)8-17)18-11(4)10(3)7-16-18/h7,9,12-13H,5-6,8H2,1-4H3/t12-,13-/m0/s1
InChIKeyFDQHKOCVSBHOAJ-STQMWFEESA-N
MW267.35 g/mol
LogP2.27
Rot. Bonds2

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

1-[(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one (PubChem CID 162486534) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one
PubChem CID162486534
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name1-[(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one
SMILESCc1cnn([C@H]2CCN(C(=O)C(C)C)C[C@@H]2F)c1C
InChIInChI=1S/C14H22FN3O/c1-9(2)14(19)17-6-5-13(12(15)8-17)18-11(4)10(3)7-16-18/h7,9,12-13H,5-6,8H2,1-4H3/t12-,13-/m0/s1
InChIKeyFDQHKOCVSBHOAJ-STQMWFEESA-N
XLogP2.27
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.27
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-(4,5-dimethylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one (CID 162486534) is 1-[(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one is Cc1cnn([C@H]2CCN(C(=O)C(C)C)C[C@@H]2F)c1C.
What is the InChIKey of 1-[(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is FDQHKOCVSBHOAJ-STQMWFEESA-N. The full InChI is InChI=1S/C14H22FN3O/c1-9(2)14(19)17-6-5-13(12(15)8-17)18-11(4)10(3)7-16-18/h7,9,12-13H,5-6,8H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one?
1-[(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 267.35 g/mol, XLogP of 2.27, 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-(4,5-dimethylpyrazol-1-yl)-3-fluoropiperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 162486534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).