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

C16H19N3O3 — CID 56901223

IUPAC[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2ccn[nH]2)cc1)N1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C16H19N3O3/c20-10-13-6-8-19(9-15(13)21)16(22)12-3-1-11(2-4-12)14-5-7-17-18-14/h1-5,7,13,15,20-21H,6,8-10H2,(H,17,18)/t13-,15-/m1/s1
InChIKeySZIGOXNXQJDZER-UKRRQHHQSA-N
MW301.35 g/mol
LogP0.89
Rot. Bonds3

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

[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone (PubChem CID 56901223) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
PubChem CID56901223
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2ccn[nH]2)cc1)N1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C16H19N3O3/c20-10-13-6-8-19(9-15(13)21)16(22)12-3-1-11(2-4-12)14-5-7-17-18-14/h1-5,7,13,15,20-21H,6,8-10H2,(H,17,18)/t13-,15-/m1/s1
InChIKeySZIGOXNXQJDZER-UKRRQHHQSA-N
XLogP0.89
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone (CID 56901223) is [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone is O=C(c1ccc(-c2ccn[nH]2)cc1)N1CC[C@H](CO)[C@H](O)C1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The InChIKey is SZIGOXNXQJDZER-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-10-13-6-8-19(9-15(13)21)16(22)12-3-1-11(2-4-12)14-5-7-17-18-14/h1-5,7,13,15,20-21H,6,8-10H2,(H,17,18)/t13-,15-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone has a molecular weight of 301.35 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 56901223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).