1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone

C21H29N5O2 — CID 92612922

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN3CCC[C@@H]3Cn3cccn3)CC2)cc1
InChIInChI=1S/C21H29N5O2/c1-28-20-7-5-18(6-8-20)23-12-14-24(15-13-23)21(27)17-25-10-2-4-19(25)16-26-11-3-9-22-26/h3,5-9,11,19H,2,4,10,12-17H2,1H3/t19-/m1/s1
InChIKeyPUXLEVJQIRAKCX-LJQANCHMSA-N
MW383.50 g/mol
LogP1.70
Rot. Bonds6

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 92612922) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID92612922
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN3CCC[C@@H]3Cn3cccn3)CC2)cc1
InChIInChI=1S/C21H29N5O2/c1-28-20-7-5-18(6-8-20)23-12-14-24(15-13-23)21(27)17-25-10-2-4-19(25)16-26-11-3-9-22-26/h3,5-9,11,19H,2,4,10,12-17H2,1H3/t19-/m1/s1
InChIKeyPUXLEVJQIRAKCX-LJQANCHMSA-N
XLogP1.70
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 51226334
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939
3-(2-ethylpiperidin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109032718
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95344571
2-(5-methoxyindol-1-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95323554
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 46980929
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 90495308
4-(4-methoxyphenyl)-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]piperazine-1-carboxamide
CID 95126839
1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione
CID 108952190
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 56797756
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
1-piperidin-1-yl-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95323418

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone (CID 92612922) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CN3CCC[C@@H]3Cn3cccn3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is PUXLEVJQIRAKCX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-28-20-7-5-18(6-8-20)23-12-14-24(15-13-23)21(27)17-25-10-2-4-19(25)16-26-11-3-9-22-26/h3,5-9,11,19H,2,4,10,12-17H2,1H3/t19-/m1/s1.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 383.50 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92612922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).