1-[5-[2-(2-aminoethyl)-5-methoxyphenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C21H25N3O3 — CID 143496762

IUPAC1-[5-[2-(2-aminoethyl)-5-methoxyphenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3cc(OC)ccc3CCN)=NN2C(C)=O)cc1
InChIInChI=1S/C21H25N3O3/c1-14(25)24-21(16-5-7-17(26-2)8-6-16)13-20(23-24)19-12-18(27-3)9-4-15(19)10-11-22/h4-9,12,21H,10-11,13,22H2,1-3H3
InChIKeyBAUDHYHKGDCADX-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.90
Rot. Bonds6

About 1-[5-[2-(2-aminoethyl)-5-methoxyphenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[5-[2-(2-aminoethyl)-5-methoxyphenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 143496762) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[5-[2-(2-aminoethyl)-5-methoxyphenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(2-aminoethyl)-5-methoxyphenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID143496762
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-[5-[2-(2-aminoethyl)-5-methoxyphenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3cc(OC)ccc3CCN)=NN2C(C)=O)cc1
InChIInChI=1S/C21H25N3O3/c1-14(25)24-21(16-5-7-17(26-2)8-6-16)13-20(23-24)19-12-18(27-3)9-4-15(19)10-11-22/h4-9,12,21H,10-11,13,22H2,1-3H3
InChIKeyBAUDHYHKGDCADX-UHFFFAOYSA-N
XLogP2.90
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[2-(2-aminoethyl)-5-methoxyphenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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Related Compounds

1-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766562
[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
CID 1081457
1-[5-(2,4-dimethoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75457485
[2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 7530281
1-[5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 4057793
[5-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3824617
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 2956794
1-[(3S)-5-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97072186
1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 124890632
2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226738
4-[(3R)-5-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 100766507
4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide
CID 71060186

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2-aminoethyl)-5-methoxyphenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-[2-(2-aminoethyl)-5-methoxyphenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 143496762) is 1-[5-[2-(2-aminoethyl)-5-methoxyphenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(2-aminoethyl)-5-methoxyphenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-(2-aminoethyl)-5-methoxyphenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3cc(OC)ccc3CCN)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[5-[2-(2-aminoethyl)-5-methoxyphenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is BAUDHYHKGDCADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14(25)24-21(16-5-7-17(26-2)8-6-16)13-20(23-24)19-12-18(27-3)9-4-15(19)10-11-22/h4-9,12,21H,10-11,13,22H2,1-3H3.
What are the key properties of 1-[5-[2-(2-aminoethyl)-5-methoxyphenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-[2-(2-aminoethyl)-5-methoxyphenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 367.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2-aminoethyl)-5-methoxyphenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 143496762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).