[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate

C22H24N2O6 — CID 1081457

IUPAC[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
SMILESCOc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c(OC)c3)C2)c(OC(C)=O)c1
InChIInChI=1S/C22H24N2O6/c1-13(25)24-19(15-6-9-20(28-4)22(10-15)29-5)12-18(23-24)17-8-7-16(27-3)11-21(17)30-14(2)26/h6-11,19H,12H2,1-5H3/t19-/m1/s1
InChIKeyXGTMIQKOJPORTM-LJQANCHMSA-N
MW412.44 g/mol
LogP3.34
Rot. Bonds6

About [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate

[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate (PubChem CID 1081457) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
PubChem CID1081457
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
SMILESCOc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c(OC)c3)C2)c(OC(C)=O)c1
InChIInChI=1S/C22H24N2O6/c1-13(25)24-19(15-6-9-20(28-4)22(10-15)29-5)12-18(23-24)17-8-7-16(27-3)11-21(17)30-14(2)26/h6-11,19H,12H2,1-5H3/t19-/m1/s1
InChIKeyXGTMIQKOJPORTM-LJQANCHMSA-N
XLogP3.34
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
1-[5-(2,4-dimethoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75457485
[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 1315742
[2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate
CID 40870382
[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 3278568
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172784
[2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
CID 2942272
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
1-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766562
4-[(3R)-5-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 100766507
(2-chlorophenyl)-[5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 75457334
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3429942

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate?
The IUPAC name of [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate (CID 1081457) is [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate.
What is the SMILES notation for [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate?
The canonical SMILES for [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate is COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c(OC)c3)C2)c(OC(C)=O)c1.
What is the InChIKey of [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate?
The InChIKey is XGTMIQKOJPORTM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-13(25)24-19(15-6-9-20(28-4)22(10-15)29-5)12-18(23-24)17-8-7-16(27-3)11-21(17)30-14(2)26/h6-11,19H,12H2,1-5H3/t19-/m1/s1.
What are the key properties of [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate?
[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate has a molecular weight of 412.44 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate is sourced from PubChem (CID 1081457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).