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

C27H35N3O3 — CID 93230209

IUPAC1-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(C2=NN(C(=O)CN3CCC(C)CC3)[C@H](c3ccc(C)cc3C)C2)c(OC)c1
InChIInChI=1S/C27H35N3O3/c1-18-10-12-29(13-11-18)17-27(31)30-25(22-8-6-19(2)14-20(22)3)16-24(28-30)23-9-7-21(32-4)15-26(23)33-5/h6-9,14-15,18,25H,10-13,16-17H2,1-5H3/t25-/m0/s1
InChIKeyLPBXRGSDDUMBGF-VWLOTQADSA-N
MW449.60 g/mol
LogP4.73
Rot. Bonds6

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

1-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone (PubChem CID 93230209) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
PubChem CID93230209
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name1-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(C2=NN(C(=O)CN3CCC(C)CC3)[C@H](c3ccc(C)cc3C)C2)c(OC)c1
InChIInChI=1S/C27H35N3O3/c1-18-10-12-29(13-11-18)17-27(31)30-25(22-8-6-19(2)14-20(22)3)16-24(28-30)23-9-7-21(32-4)15-26(23)33-5/h6-9,14-15,18,25H,10-13,16-17H2,1-5H3/t25-/m0/s1
InChIKeyLPBXRGSDDUMBGF-VWLOTQADSA-N
XLogP4.73
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46031642
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-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 46029963
1-[2-[5-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 46030565
1-[3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 42844870
1-[5-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46031267
2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228193
1-[3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 42682780
1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229019
1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93230173
ethyl 1-[2-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46031635
ethyl 4-[2-[3-(2,5-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 46154023

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone (CID 93230209) is 1-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone is COc1ccc(C2=NN(C(=O)CN3CCC(C)CC3)[C@H](c3ccc(C)cc3C)C2)c(OC)c1.
What is the InChIKey of 1-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is LPBXRGSDDUMBGF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-18-10-12-29(13-11-18)17-27(31)30-25(22-8-6-19(2)14-20(22)3)16-24(28-30)23-9-7-21(32-4)15-26(23)33-5/h6-9,14-15,18,25H,10-13,16-17H2,1-5H3/t25-/m0/s1.
What are the key properties of 1-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone?
1-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 449.60 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 93230209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).