[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate

C26H24N2O5 — CID 3429942

IUPAC[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
SMILESCOc1ccc(C2CC(c3ccccc3OC(=O)c3ccccc3)=NN2C(C)=O)cc1OC
InChIInChI=1S/C26H24N2O5/c1-17(29)28-22(19-13-14-24(31-2)25(15-19)32-3)16-21(27-28)20-11-7-8-12-23(20)33-26(30)18-9-5-4-6-10-18/h4-15,22H,16H2,1-3H3
InChIKeyONHHWIUNTKAARG-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.62
Rot. Bonds6

About [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate

[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate (PubChem CID 3429942) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
PubChem CID3429942
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
SMILESCOc1ccc(C2CC(c3ccccc3OC(=O)c3ccccc3)=NN2C(C)=O)cc1OC
InChIInChI=1S/C26H24N2O5/c1-17(29)28-22(19-13-14-24(31-2)25(15-19)32-3)16-21(27-28)20-11-7-8-12-23(20)33-26(30)18-9-5-4-6-10-18/h4-15,22H,16H2,1-3H3
InChIKeyONHHWIUNTKAARG-UHFFFAOYSA-N
XLogP4.62
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 2956794
[2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 7530281
[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 3278568
[2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3253484
[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
CID 1081457
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 1315742
[2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate
CID 3847862
[2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate
CID 40870382
[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 41068474
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172784
[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 2955016

Frequently Asked Questions

What is the IUPAC name of [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate?
The IUPAC name of [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate (CID 3429942) is [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate.
What is the SMILES notation for [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate?
The canonical SMILES for [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate is COc1ccc(C2CC(c3ccccc3OC(=O)c3ccccc3)=NN2C(C)=O)cc1OC.
What is the InChIKey of [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate?
The InChIKey is ONHHWIUNTKAARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-17(29)28-22(19-13-14-24(31-2)25(15-19)32-3)16-21(27-28)20-11-7-8-12-23(20)33-26(30)18-9-5-4-6-10-18/h4-15,22H,16H2,1-3H3.
What are the key properties of [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate?
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate has a molecular weight of 444.49 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate is sourced from PubChem (CID 3429942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).