[3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone

C21H28N4O — CID 45221954

IUPAC[3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCC(C2CCN(CCc3ccccc3)CC2)C1
InChIInChI=1S/C21H28N4O/c26-21(20-6-11-22-23-20)25-15-10-19(16-25)18-8-13-24(14-9-18)12-7-17-4-2-1-3-5-17/h1-6,11,18-19H,7-10,12-16H2,(H,22,23)
InChIKeyWWLVUEHVDNQDGR-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.83
Rot. Bonds5

About [3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone

[3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 45221954) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is [3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID45221954
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name[3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCC(C2CCN(CCc3ccccc3)CC2)C1
InChIInChI=1S/C21H28N4O/c26-21(20-6-11-22-23-20)25-15-10-19(16-25)18-8-13-24(14-9-18)12-7-17-4-2-1-3-5-17/h1-6,11,18-19H,7-10,12-16H2,(H,22,23)
InChIKeyWWLVUEHVDNQDGR-UHFFFAOYSA-N
XLogP2.83
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 45188532
[(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone
CID 134689583
1-[2-oxo-2-[3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]ethyl]pyrrolidin-2-one
CID 45218870
[(3S)-3-hydroxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 79029409
(3-methyl-2-pyridinyl)-[4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 42244536
furan-3-yl-[4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 45238952
(4-hydroxycyclohexyl)-[4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 42287691
(3-methylfuran-2-yl)-[4-[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 26316109
(3-methylfuran-2-yl)-[4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 26316106
[4-[benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 91916218
[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 171693273
(3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone
CID 45218231

Frequently Asked Questions

What is the IUPAC name of [3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone (CID 45221954) is [3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CCC(C2CCN(CCc3ccccc3)CC2)C1.
What is the InChIKey of [3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is WWLVUEHVDNQDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c26-21(20-6-11-22-23-20)25-15-10-19(16-25)18-8-13-24(14-9-18)12-7-17-4-2-1-3-5-17/h1-6,11,18-19H,7-10,12-16H2,(H,22,23).
What are the key properties of [3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone?
[3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 352.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 45221954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).