2-(3-methylpyrazol-1-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone

C23H32N4O2 — CID 171142553

IUPAC2-(3-methylpyrazol-1-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone
SMILESCc1ccn(CC(=O)N2CCC(C3C(Oc4ccccc4)CN3C(C)C)CC2)n1
InChIInChI=1S/C23H32N4O2/c1-17(2)27-15-21(29-20-7-5-4-6-8-20)23(27)19-10-12-25(13-11-19)22(28)16-26-14-9-18(3)24-26/h4-9,14,17,19,21,23H,10-13,15-16H2,1-3H3
InChIKeyPGNGYZRQROJLLU-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.97
Rot. Bonds6

About 2-(3-methylpyrazol-1-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone

2-(3-methylpyrazol-1-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone (PubChem CID 171142553) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-(3-methylpyrazol-1-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylpyrazol-1-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone
PubChem CID171142553
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name2-(3-methylpyrazol-1-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone
SMILESCc1ccn(CC(=O)N2CCC(C3C(Oc4ccccc4)CN3C(C)C)CC2)n1
InChIInChI=1S/C23H32N4O2/c1-17(2)27-15-21(29-20-7-5-4-6-8-20)23(27)19-10-12-25(13-11-19)22(28)16-26-14-9-18(3)24-26/h4-9,14,17,19,21,23H,10-13,15-16H2,1-3H3
InChIKeyPGNGYZRQROJLLU-UHFFFAOYSA-N
XLogP2.97
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone
CID 171142536
[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 171142512
1-[(3S)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 42475268
1-(azetidin-1-yl)-2-(3-methylpyrazol-1-yl)ethanone
CID 91463068
1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride
CID 154908027
1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone
CID 110121556
N-[(1R,2R)-2-methoxy-1'-[2-(3-methylpyrazol-1-yl)acetyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-phenoxyacetamide
CID 42370039
1-[4-(3-methylphenoxy)piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 70707041
N-[2-(4-fluorophenyl)-1-[1-[2-(3-methylpyrazol-1-yl)acetyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126465534
2-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]-1-[4-(phenoxymethyl)piperidin-1-yl]ethanone
CID 97021453
1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one
CID 42567654
2-(butan-2-ylamino)-1-(4-phenoxypiperidin-1-yl)ethanone
CID 60858856

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyrazol-1-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-methylpyrazol-1-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone (CID 171142553) is 2-(3-methylpyrazol-1-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylpyrazol-1-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylpyrazol-1-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone is Cc1ccn(CC(=O)N2CCC(C3C(Oc4ccccc4)CN3C(C)C)CC2)n1.
What is the InChIKey of 2-(3-methylpyrazol-1-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone?
The InChIKey is PGNGYZRQROJLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17(2)27-15-21(29-20-7-5-4-6-8-20)23(27)19-10-12-25(13-11-19)22(28)16-26-14-9-18(3)24-26/h4-9,14,17,19,21,23H,10-13,15-16H2,1-3H3.
What are the key properties of 2-(3-methylpyrazol-1-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone?
2-(3-methylpyrazol-1-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone has a molecular weight of 396.54 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyrazol-1-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 171142553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).