1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone

C26H32N4O3 — CID 46031553

IUPAC1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)N2N=C(c3cc(C)ccc3C)CC2c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H32N4O3/c1-4-28-9-11-29(12-10-28)16-26(31)30-23(20-7-8-24-25(14-20)33-17-32-24)15-22(27-30)21-13-18(2)5-6-19(21)3/h5-8,13-14,23H,4,9-12,15-17H2,1-3H3
InChIKeyMUEDNEPSQIFPLA-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.35
Rot. Bonds5

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

1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 46031553) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
PubChem CID46031553
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)N2N=C(c3cc(C)ccc3C)CC2c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H32N4O3/c1-4-28-9-11-29(12-10-28)16-26(31)30-23(20-7-8-24-25(14-20)33-17-32-24)15-22(27-30)21-13-18(2)5-6-19(21)3/h5-8,13-14,23H,4,9-12,15-17H2,1-3H3
InChIKeyMUEDNEPSQIFPLA-UHFFFAOYSA-N
XLogP3.35
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 42845230
ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93230024
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 93228098
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93227294
1-[(3R)-5-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93230108
1-[5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46030748
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93227265
2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42682779
1-[(3R)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93229561
1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229825
1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46030767
1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93229562

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone (CID 46031553) is 1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone is CCN1CCN(CC(=O)N2N=C(c3cc(C)ccc3C)CC2c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The InChIKey is MUEDNEPSQIFPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-4-28-9-11-29(12-10-28)16-26(31)30-23(20-7-8-24-25(14-20)33-17-32-24)15-22(27-30)21-13-18(2)5-6-19(21)3/h5-8,13-14,23H,4,9-12,15-17H2,1-3H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 448.57 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 46031553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).