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

C20H18Cl2N2O4 — CID 2942272

IUPAC[2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3Cl)C2)c(OC(C)=O)c1
InChIInChI=1S/C20H18Cl2N2O4/c1-11(25)24-19(15-6-4-13(21)8-17(15)22)10-18(23-24)16-7-5-14(27-3)9-20(16)28-12(2)26/h4-9,19H,10H2,1-3H3
InChIKeyZMLIYTLWXKINPT-UHFFFAOYSA-N
MW421.28 g/mol
LogP4.62
Rot. Bonds4

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

[2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate (PubChem CID 2942272) has the molecular formula C20H18Cl2N2O4 and a molecular weight of 421.28 g/mol. Its IUPAC name is [2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
PubChem CID2942272
Molecular FormulaC20H18Cl2N2O4
Molecular Weight421.28 g/mol
Exact Mass420.06
IUPAC Name[2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3Cl)C2)c(OC(C)=O)c1
InChIInChI=1S/C20H18Cl2N2O4/c1-11(25)24-19(15-6-4-13(21)8-17(15)22)10-18(23-24)16-7-5-14(27-3)9-20(16)28-12(2)26/h4-9,19H,10H2,1-3H3
InChIKeyZMLIYTLWXKINPT-UHFFFAOYSA-N
XLogP4.62
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 40806082
[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
CID 1081457
4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3693011
[2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate
CID 40870382
1-[(3R)-3-(2,4-dichlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 949988
1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71844184
1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7092301
2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228193
1-[3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71946007
1-[5-(2,4-dimethoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75457485
1-[5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 4057793
1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97352504

Frequently Asked Questions

What is the IUPAC name of [2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate?
The IUPAC name of [2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate (CID 2942272) is [2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate.
What is the SMILES notation for [2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate?
The canonical SMILES for [2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate is COc1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3Cl)C2)c(OC(C)=O)c1.
What is the InChIKey of [2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate?
The InChIKey is ZMLIYTLWXKINPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4/c1-11(25)24-19(15-6-4-13(21)8-17(15)22)10-18(23-24)16-7-5-14(27-3)9-20(16)28-12(2)26/h4-9,19H,10H2,1-3H3.
What are the key properties of [2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate?
[2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate has a molecular weight of 421.28 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate is sourced from PubChem (CID 2942272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).