1-[(3S,4S)-3-fluoro-4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one

C13H20FN3O — CID 162486549

IUPAC1-[(3S,4S)-3-fluoro-4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one
SMILESCc1cnn([C@H]2CCN(C(=O)C(C)C)C[C@@H]2F)c1
InChIInChI=1S/C13H20FN3O/c1-9(2)13(18)16-5-4-12(11(14)8-16)17-7-10(3)6-15-17/h6-7,9,11-12H,4-5,8H2,1-3H3/t11-,12-/m0/s1
InChIKeyRBHTVZMQZJQCPB-RYUDHWBXSA-N
MW253.32 g/mol
LogP1.96
Rot. Bonds2

About 1-[(3S,4S)-3-fluoro-4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one

1-[(3S,4S)-3-fluoro-4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 162486549) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-[(3S,4S)-3-fluoro-4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-fluoro-4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one
PubChem CID162486549
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name1-[(3S,4S)-3-fluoro-4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one
SMILESCc1cnn([C@H]2CCN(C(=O)C(C)C)C[C@@H]2F)c1
InChIInChI=1S/C13H20FN3O/c1-9(2)13(18)16-5-4-12(11(14)8-16)17-7-10(3)6-15-17/h6-7,9,11-12H,4-5,8H2,1-3H3/t11-,12-/m0/s1
InChIKeyRBHTVZMQZJQCPB-RYUDHWBXSA-N
XLogP1.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,4S)-3-fluoro-4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

1-cycloheptyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 24818933
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CID 45153809
2-Methyl-6-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
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1-[2-[(4-Methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone
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3,3,3-Trifluoro-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 56779110
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CID 56780174
2-(4-Iodopyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 72007470
1-[(1-Propan-2-ylpiperidin-4-yl)methyl]pyrazole-4-carboxamide
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CID 97493667
1-(4-((1H-pyrazol-1-yl)methyl)piperidin-1-yl)ethanone
CID 52906688
1-(cyclobutylcarbonyl)-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-fluoro-4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S,4S)-3-fluoro-4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one (CID 162486549) is 1-[(3S,4S)-3-fluoro-4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-fluoro-4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-fluoro-4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one is Cc1cnn([C@H]2CCN(C(=O)C(C)C)C[C@@H]2F)c1.
What is the InChIKey of 1-[(3S,4S)-3-fluoro-4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is RBHTVZMQZJQCPB-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-9(2)13(18)16-5-4-12(11(14)8-16)17-7-10(3)6-15-17/h6-7,9,11-12H,4-5,8H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-fluoro-4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one?
1-[(3S,4S)-3-fluoro-4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 253.32 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-fluoro-4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 162486549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).