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

C27H36N4O3 — CID 46031642

IUPAC1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)N2N=C(c3ccc(OC)cc3OC)CC2c2ccc(C)cc2C)CC1
InChIInChI=1S/C27H36N4O3/c1-6-29-11-13-30(14-12-29)18-27(32)31-25(22-9-7-19(2)15-20(22)3)17-24(28-31)23-10-8-21(33-4)16-26(23)34-5/h7-10,15-16,25H,6,11-14,17-18H2,1-5H3
InChIKeyJIJPXDBIVRHQJJ-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.64
Rot. Bonds7

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

1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 46031642) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
PubChem CID46031642
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)N2N=C(c3ccc(OC)cc3OC)CC2c2ccc(C)cc2C)CC1
InChIInChI=1S/C27H36N4O3/c1-6-29-11-13-30(14-12-29)18-27(32)31-25(22-9-7-19(2)15-20(22)3)17-24(28-31)23-10-8-21(33-4)16-26(23)34-5/h7-10,15-16,25H,6,11-14,17-18H2,1-5H3
InChIKeyJIJPXDBIVRHQJJ-UHFFFAOYSA-N
XLogP3.64
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 46030653
1-[5-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46031267
1-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 93230209
2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228193
1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229019
1-[3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 42844870
1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229480
1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228797
1-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228655
ethyl 4-[2-[3-(2,5-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 46154023
1-[3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 42682780
1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229825

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone (CID 46031642) is 1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone is CCN1CCN(CC(=O)N2N=C(c3ccc(OC)cc3OC)CC2c2ccc(C)cc2C)CC1.
What is the InChIKey of 1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The InChIKey is JIJPXDBIVRHQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-6-29-11-13-30(14-12-29)18-27(32)31-25(22-9-7-19(2)15-20(22)3)17-24(28-31)23-10-8-21(33-4)16-26(23)34-5/h7-10,15-16,25H,6,11-14,17-18H2,1-5H3.
What are the key properties of 1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 464.61 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 46031642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).