1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C13H21N3O3 — CID 56746542

IUPAC1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCC(O)(CO)CC1
InChIInChI=1S/C13H21N3O3/c17-10-13(19)4-6-16(7-5-13)12(18)3-1-2-11-8-14-15-9-11/h8-9,17,19H,1-7,10H2,(H,14,15)
InChIKeyNLONQUUZNMUALI-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.08
Rot. Bonds5

About 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 56746542) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID56746542
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCC(O)(CO)CC1
InChIInChI=1S/C13H21N3O3/c17-10-13(19)4-6-16(7-5-13)12(18)3-1-2-11-8-14-15-9-11/h8-9,17,19H,1-7,10H2,(H,14,15)
InChIKeyNLONQUUZNMUALI-UHFFFAOYSA-N
XLogP0.08
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 56746542) is 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is O=C(CCCc1cn[nH]c1)N1CCC(O)(CO)CC1.
What is the InChIKey of 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is NLONQUUZNMUALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c17-10-13(19)4-6-16(7-5-13)12(18)3-1-2-11-8-14-15-9-11/h8-9,17,19H,1-7,10H2,(H,14,15).
What are the key properties of 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 267.33 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 56746542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).