2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C24H25FN4O4 — CID 42682779

IUPAC2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1CCN(CC(=O)N2N=C(c3ccccc3F)CC2c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H25FN4O4/c1-16(30)28-10-8-27(9-11-28)14-24(31)29-21(17-6-7-22-23(12-17)33-15-32-22)13-20(26-29)18-4-2-3-5-19(18)25/h2-7,12,21H,8-11,13-15H2,1H3
InChIKeyGDPBNNRNCMVMCF-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.40
Rot. Bonds4

About 2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 42682779) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID42682779
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1CCN(CC(=O)N2N=C(c3ccccc3F)CC2c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H25FN4O4/c1-16(30)28-10-8-27(9-11-28)14-24(31)29-21(17-6-7-22-23(12-17)33-15-32-22)13-20(26-29)18-4-2-3-5-19(18)25/h2-7,12,21H,8-11,13-15H2,1H3
InChIKeyGDPBNNRNCMVMCF-UHFFFAOYSA-N
XLogP2.40
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[2-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46030162
1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 46030161
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 99730645
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93227265
N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 93134248
1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 46031045
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228961
1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46031553
1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 42845230
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228959
ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93227253
1-[3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 42844677

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 42682779) is 2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1CCN(CC(=O)N2N=C(c3ccccc3F)CC2c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is GDPBNNRNCMVMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-16(30)28-10-8-27(9-11-28)14-24(31)29-21(17-6-7-22-23(12-17)33-15-32-22)13-20(26-29)18-4-2-3-5-19(18)25/h2-7,12,21H,8-11,13-15H2,1H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 452.49 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 42682779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).