[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone

C21H27N3O3 — CID 70776874

IUPAC[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3ccn[nH]3)cc2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C21H27N3O3/c1-15-14-24(11-9-21(15,26)18-7-12-27-13-8-18)20(25)17-4-2-16(3-5-17)19-6-10-22-23-19/h2-6,10,15,18,26H,7-9,11-14H2,1H3,(H,22,23)/t15-,21+/m1/s1
InChIKeyBHESINKIDQQBKI-VFNWGFHPSA-N
MW369.46 g/mol
LogP2.72
Rot. Bonds3

About [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone

[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone (PubChem CID 70776874) has the molecular formula C21H27N3O3 and a molecular weight of 369.46 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
PubChem CID70776874
Molecular FormulaC21H27N3O3
Molecular Weight369.46 g/mol
Exact Mass369.21
IUPAC Name[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3ccn[nH]3)cc2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C21H27N3O3/c1-15-14-24(11-9-21(15,26)18-7-12-27-13-8-18)20(25)17-4-2-16(3-5-17)19-6-10-22-23-19/h2-6,10,15,18,26H,7-9,11-14H2,1H3,(H,22,23)/t15-,21+/m1/s1
InChIKeyBHESINKIDQQBKI-VFNWGFHPSA-N
XLogP2.72
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The IUPAC name of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone (CID 70776874) is [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The canonical SMILES for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone is C[C@@H]1CN(C(=O)c2ccc(-c3ccn[nH]3)cc2)CC[C@@]1(O)C1CCOCC1.
What is the InChIKey of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The InChIKey is BHESINKIDQQBKI-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-14-24(11-9-21(15,26)18-7-12-27-13-8-18)20(25)17-4-2-16(3-5-17)19-6-10-22-23-19/h2-6,10,15,18,26H,7-9,11-14H2,1H3,(H,22,23)/t15-,21+/m1/s1.
What are the key properties of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone has a molecular weight of 369.46 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 70776874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).