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

C17H26N4O — CID 90650609

IUPAC2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
SMILESCc1cn[nH]c1C1CCN(C(=O)CN2C[C@@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C17H26N4O/c1-12-9-18-19-17(12)14-4-6-20(7-5-14)16(22)11-21-10-13-2-3-15(21)8-13/h9,13-15H,2-8,10-11H2,1H3,(H,18,19)/t13-,15+/m1/s1
InChIKeyVCWJHADYCYXNID-HIFRSBDPSA-N
MW302.42 g/mol
LogP1.91
Rot. Bonds3

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

2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 90650609) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-methyl-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-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
PubChem CID90650609
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
SMILESCc1cn[nH]c1C1CCN(C(=O)CN2C[C@@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C17H26N4O/c1-12-9-18-19-17(12)14-4-6-20(7-5-14)16(22)11-21-10-13-2-3-15(21)8-13/h9,13-15H,2-8,10-11H2,1H3,(H,18,19)/t13-,15+/m1/s1
InChIKeyVCWJHADYCYXNID-HIFRSBDPSA-N
XLogP1.91
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

cyclopentyl-[3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 110269329
(9aS)-2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95227179
2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 72153925
2-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 95760347
2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 95760348
2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 98766922
2-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 100836769
1-{1-[(3-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-(fluoromethyl)pyrrolidin-2-one
CID 126899879
(2R,4S)-4-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]pyrrolidine-2-carboxamide
CID 137852543
1-[4-(5-methyl-1H-pyrazol-4-yl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
CID 137856002
8-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one
CID 50981192
N-cyclopentyl-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide
CID 51104499

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-methyl-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-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone (CID 90650609) is 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-methyl-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-methyl-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-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone is Cc1cn[nH]c1C1CCN(C(=O)CN2C[C@@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is VCWJHADYCYXNID-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H26N4O/c1-12-9-18-19-17(12)14-4-6-20(7-5-14)16(22)11-21-10-13-2-3-15(21)8-13/h9,13-15H,2-8,10-11H2,1H3,(H,18,19)/t13-,15+/m1/s1.
What are the key properties of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 302.42 g/mol, XLogP of 1.91, 3 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-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 90650609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).