2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone

C22H28N4O — CID 56745004

IUPAC2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(CN1C[C@@H]2CC[C@H]1C2)N1CCC(c2[nH]ncc2-c2ccccc2)CC1
InChIInChI=1S/C22H28N4O/c27-21(15-26-14-16-6-7-19(26)12-16)25-10-8-18(9-11-25)22-20(13-23-24-22)17-4-2-1-3-5-17/h1-5,13,16,18-19H,6-12,14-15H2,(H,23,24)/t16-,19+/m1/s1
InChIKeyIMTBUZQJRZNLQE-APWZRJJASA-N
MW364.49 g/mol
LogP3.27
Rot. Bonds4

About 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone

2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 56745004) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
PubChem CID56745004
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(CN1C[C@@H]2CC[C@H]1C2)N1CCC(c2[nH]ncc2-c2ccccc2)CC1
InChIInChI=1S/C22H28N4O/c27-21(15-26-14-16-6-7-19(26)12-16)25-10-8-18(9-11-25)22-20(13-23-24-22)17-4-2-1-3-5-17/h1-5,13,16,18-19H,6-12,14-15H2,(H,23,24)/t16-,19+/m1/s1
InChIKeyIMTBUZQJRZNLQE-APWZRJJASA-N
XLogP3.27
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone (CID 56745004) is 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone is O=C(CN1C[C@@H]2CC[C@H]1C2)N1CCC(c2[nH]ncc2-c2ccccc2)CC1.
What is the InChIKey of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is IMTBUZQJRZNLQE-APWZRJJASA-N. The full InChI is InChI=1S/C22H28N4O/c27-21(15-26-14-16-6-7-19(26)12-16)25-10-8-18(9-11-25)22-20(13-23-24-22)17-4-2-1-3-5-17/h1-5,13,16,18-19H,6-12,14-15H2,(H,23,24)/t16-,19+/m1/s1.
What are the key properties of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 364.49 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 56745004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).