(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol

C18H25N3O2 — CID 155501507

IUPAC(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCc1cc(C)c(-n2cccn2)c(CN2CC[C@H](CO)[C@H](O)C2)c1
InChIInChI=1S/C18H25N3O2/c1-13-8-14(2)18(21-6-3-5-19-21)16(9-13)10-20-7-4-15(12-22)17(23)11-20/h3,5-6,8-9,15,17,22-23H,4,7,10-12H2,1-2H3/t15-,17-/m1/s1
InChIKeyIYBKHLGLGRMLAZ-NVXWUHKLSA-N
MW315.42 g/mol
LogP1.66
Rot. Bonds4

About (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol

(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 155501507) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
PubChem CID155501507
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCc1cc(C)c(-n2cccn2)c(CN2CC[C@H](CO)[C@H](O)C2)c1
InChIInChI=1S/C18H25N3O2/c1-13-8-14(2)18(21-6-3-5-19-21)16(9-13)10-20-7-4-15(12-22)17(23)11-20/h3,5-6,8-9,15,17,22-23H,4,7,10-12H2,1-2H3/t15-,17-/m1/s1
InChIKeyIYBKHLGLGRMLAZ-NVXWUHKLSA-N
XLogP1.66
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134710680
(2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 135095107
(3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
CID 56899943
5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide
CID 31162447
(3R,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-ol
CID 15450831
(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 134714356
(3R,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155493220
1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 24904964
(3S,4R)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155911283
[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
CID 72904268
(3R,4R)-4-(hydroxymethyl)-1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]piperidin-3-ol
CID 134714483
(3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol
CID 56887437

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol (CID 155501507) is (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol is Cc1cc(C)c(-n2cccn2)c(CN2CC[C@H](CO)[C@H](O)C2)c1.
What is the InChIKey of (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is IYBKHLGLGRMLAZ-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-13-8-14(2)18(21-6-3-5-19-21)16(9-13)10-20-7-4-15(12-22)17(23)11-20/h3,5-6,8-9,15,17,22-23H,4,7,10-12H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 315.42 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 155501507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).