[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone

C14H21N3O3 — CID 166313321

IUPAC[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone
SMILESO=C(N1CCC(O)(CO)CC1)C1(n2cccn2)CCC1
InChIInChI=1S/C14H21N3O3/c18-11-13(20)5-9-16(10-6-13)12(19)14(3-1-4-14)17-8-2-7-15-17/h2,7-8,18,20H,1,3-6,9-11H2
InChIKeyQSSIXUHELCMJCR-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.11
Rot. Bonds3

About [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone

[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone (PubChem CID 166313321) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone
PubChem CID166313321
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone
SMILESO=C(N1CCC(O)(CO)CC1)C1(n2cccn2)CCC1
InChIInChI=1S/C14H21N3O3/c18-11-13(20)5-9-16(10-6-13)12(19)14(3-1-4-14)17-8-2-7-15-17/h2,7-8,18,20H,1,3-6,9-11H2
InChIKeyQSSIXUHELCMJCR-UHFFFAOYSA-N
XLogP0.11
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone?
The IUPAC name of [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone (CID 166313321) is [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone.
What is the SMILES notation for [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone?
The canonical SMILES for [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone is O=C(N1CCC(O)(CO)CC1)C1(n2cccn2)CCC1.
What is the InChIKey of [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone?
The InChIKey is QSSIXUHELCMJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c18-11-13(20)5-9-16(10-6-13)12(19)14(3-1-4-14)17-8-2-7-15-17/h2,7-8,18,20H,1,3-6,9-11H2.
What are the key properties of [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone?
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone has a molecular weight of 279.34 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone is sourced from PubChem (CID 166313321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).