[4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone

C18H27N3O2 — CID 155710689

IUPAC[4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone
SMILESCC(C)Cc1cnn(C2CCN(C(=O)C34COC(C3)C4)CC2)c1
InChIInChI=1S/C18H27N3O2/c1-13(2)7-14-10-19-21(11-14)15-3-5-20(6-4-15)17(22)18-8-16(9-18)23-12-18/h10-11,13,15-16H,3-9,12H2,1-2H3
InChIKeyTXQYCZSYZOUTBQ-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.42
Rot. Bonds4

About [4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone

[4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone (PubChem CID 155710689) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is [4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone.

Molecular Properties

Compound Name[4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone
PubChem CID155710689
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name[4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone
SMILESCC(C)Cc1cnn(C2CCN(C(=O)C34COC(C3)C4)CC2)c1
InChIInChI=1S/C18H27N3O2/c1-13(2)7-14-10-19-21(11-14)15-3-5-20(6-4-15)17(22)18-8-16(9-18)23-12-18/h10-11,13,15-16H,3-9,12H2,1-2H3
InChIKeyTXQYCZSYZOUTBQ-UHFFFAOYSA-N
XLogP2.42
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone?
The IUPAC name of [4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone (CID 155710689) is [4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone.
What is the SMILES notation for [4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone?
The canonical SMILES for [4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone is CC(C)Cc1cnn(C2CCN(C(=O)C34COC(C3)C4)CC2)c1.
What is the InChIKey of [4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone?
The InChIKey is TXQYCZSYZOUTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13(2)7-14-10-19-21(11-14)15-3-5-20(6-4-15)17(22)18-8-16(9-18)23-12-18/h10-11,13,15-16H,3-9,12H2,1-2H3.
What are the key properties of [4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone?
[4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone has a molecular weight of 317.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone is sourced from PubChem (CID 155710689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).