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

C27H35N3O3 — CID 42844965

IUPAC1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C(=O)CN2CCCCC2C)c(OC)c1
InChIInChI=1S/C27H35N3O3/c1-18-9-10-21(14-19(18)2)24-16-25(23-12-11-22(32-4)15-26(23)33-5)30(28-24)27(31)17-29-13-7-6-8-20(29)3/h9-12,14-15,20,25H,6-8,13,16-17H2,1-5H3
InChIKeyDHBOVSHEABKOKP-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.87
Rot. Bonds6

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

1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone (PubChem CID 42844965) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
PubChem CID42844965
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C(=O)CN2CCCCC2C)c(OC)c1
InChIInChI=1S/C27H35N3O3/c1-18-9-10-21(14-19(18)2)24-16-25(23-12-11-22(32-4)15-26(23)33-5)30(28-24)27(31)17-29-13-7-6-8-20(29)3/h9-12,14-15,20,25H,6-8,13,16-17H2,1-5H3
InChIKeyDHBOVSHEABKOKP-UHFFFAOYSA-N
XLogP4.87
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 ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 93228822
1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228797
ethyl 1-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228804
ethyl 1-[2-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228805
1-[(3R)-3-(2-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 93229757
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228809
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030975
1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 129420976
1-[5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 42844570
2-(4-benzylpiperazin-1-yl)-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228803
1-[(3S)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 93227127
ethyl 1-[2-[3-(2,4-dimethoxyphenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030524

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone (CID 42844965) is 1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone is COc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C(=O)CN2CCCCC2C)c(OC)c1.
What is the InChIKey of 1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is DHBOVSHEABKOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-18-9-10-21(14-19(18)2)24-16-25(23-12-11-22(32-4)15-26(23)33-5)30(28-24)27(31)17-29-13-7-6-8-20(29)3/h9-12,14-15,20,25H,6-8,13,16-17H2,1-5H3.
What are the key properties of 1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 449.60 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 42844965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).