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

C23H29N3O5 — CID 42817328

IUPAC1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone
SMILESCOCCNCC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cc(OC)ccc1OC
InChIInChI=1S/C23H29N3O5/c1-28-12-11-24-15-23(27)26-21(19-13-18(30-3)9-10-22(19)31-4)14-20(25-26)16-5-7-17(29-2)8-6-16/h5-10,13,21,24H,11-12,14-15H2,1-4H3
InChIKeyDGJLAIGDESHZIW-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.63
Rot. Bonds10

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

1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone (PubChem CID 42817328) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone.

Molecular Properties

Compound Name1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone
PubChem CID42817328
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone
SMILESCOCCNCC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cc(OC)ccc1OC
InChIInChI=1S/C23H29N3O5/c1-28-12-11-24-15-23(27)26-21(19-13-18(30-3)9-10-22(19)31-4)14-20(25-26)16-5-7-17(29-2)8-6-16/h5-10,13,21,24H,11-12,14-15H2,1-4H3
InChIKeyDGJLAIGDESHZIW-UHFFFAOYSA-N
XLogP2.63
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 93130580
3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 93131752
3-tert-butyl-1-[2-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea
CID 42817596
4-[(3S)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039125
5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7058565
1-[(3R)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93227150
1-[3-(2,5-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 42844652
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488625
2-(4-benzylpiperazin-1-yl)-1-[3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031024
N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 93134209
5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 98723106
4-[3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2885924

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone?
The IUPAC name of 1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone (CID 42817328) is 1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone.
What is the SMILES notation for 1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone?
The canonical SMILES for 1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone is COCCNCC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cc(OC)ccc1OC.
What is the InChIKey of 1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone?
The InChIKey is DGJLAIGDESHZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-28-12-11-24-15-23(27)26-21(19-13-18(30-3)9-10-22(19)31-4)14-20(25-26)16-5-7-17(29-2)8-6-16/h5-10,13,21,24H,11-12,14-15H2,1-4H3.
What are the key properties of 1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone?
1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone has a molecular weight of 427.50 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone is sourced from PubChem (CID 42817328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).