3-hydroxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one

C18H31N3O2 — CID 155207560

IUPAC3-hydroxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)Cc1cnn(C2(C)CCN(C(=O)C(C)(C)CO)CC2)c1
InChIInChI=1S/C18H31N3O2/c1-14(2)10-15-11-19-21(12-15)18(5)6-8-20(9-7-18)16(23)17(3,4)13-22/h11-12,14,22H,6-10,13H2,1-5H3
InChIKeyQQRJPCJPPGXKDR-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.44
Rot. Bonds5

About 3-hydroxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one

3-hydroxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 155207560) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one
PubChem CID155207560
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name3-hydroxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)Cc1cnn(C2(C)CCN(C(=O)C(C)(C)CO)CC2)c1
InChIInChI=1S/C18H31N3O2/c1-14(2)10-15-11-19-21(12-15)18(5)6-8-20(9-7-18)16(23)17(3,4)13-22/h11-12,14,22H,6-10,13H2,1-5H3
InChIKeyQQRJPCJPPGXKDR-UHFFFAOYSA-N
XLogP2.44
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-hydroxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one (CID 155207560) is 3-hydroxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one is CC(C)Cc1cnn(C2(C)CCN(C(=O)C(C)(C)CO)CC2)c1.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is QQRJPCJPPGXKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-14(2)10-15-11-19-21(12-15)18(5)6-8-20(9-7-18)16(23)17(3,4)13-22/h11-12,14,22H,6-10,13H2,1-5H3.
What are the key properties of 3-hydroxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one?
3-hydroxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 321.47 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 155207560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).