[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

C16H18FN3O2 — CID 50967395

IUPAC[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C16H18FN3O2/c1-10-14(8-18-19-10)16(22)20-7-6-13(15(21)9-20)11-2-4-12(17)5-3-11/h2-5,8,13,15,21H,6-7,9H2,1H3,(H,18,19)/t13-,15+/m0/s1
InChIKeyVZACEXLRCGWYHY-DZGCQCFKSA-N
MW303.34 g/mol
LogP1.85
Rot. Bonds2

About [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (PubChem CID 50967395) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
PubChem CID50967395
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C16H18FN3O2/c1-10-14(8-18-19-10)16(22)20-7-6-13(15(21)9-20)11-2-4-12(17)5-3-11/h2-5,8,13,15,21H,6-7,9H2,1H3,(H,18,19)/t13-,15+/m0/s1
InChIKeyVZACEXLRCGWYHY-DZGCQCFKSA-N
XLogP1.85
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
The IUPAC name of [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (CID 50967395) is [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is Cc1[nH]ncc1C(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1.
What is the InChIKey of [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
The InChIKey is VZACEXLRCGWYHY-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-10-14(8-18-19-10)16(22)20-7-6-13(15(21)9-20)11-2-4-12(17)5-3-11/h2-5,8,13,15,21H,6-7,9H2,1H3,(H,18,19)/t13-,15+/m0/s1.
What are the key properties of [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone has a molecular weight of 303.34 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 50967395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).