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

C22H21ClN2O6 — CID 40870382

IUPAC[2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate
SMILESCOc1cc([C@H]2CC(c3cc(Cl)ccc3OC(C)=O)=NN2C(C)=O)ccc1OC(C)=O
InChIInChI=1S/C22H21ClN2O6/c1-12(26)25-19(15-5-7-21(31-14(3)28)22(9-15)29-4)11-18(24-25)17-10-16(23)6-8-20(17)30-13(2)27/h5-10,19H,11H2,1-4H3/t19-/m1/s1
InChIKeyDBZYQZNFXUYSMG-LJQANCHMSA-N
MW444.87 g/mol
LogP3.90
Rot. Bonds5

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

[2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate (PubChem CID 40870382) has the molecular formula C22H21ClN2O6 and a molecular weight of 444.87 g/mol. Its IUPAC name is [2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate.

Molecular Properties

Compound Name[2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate
PubChem CID40870382
Molecular FormulaC22H21ClN2O6
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Name[2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate
SMILESCOc1cc([C@H]2CC(c3cc(Cl)ccc3OC(C)=O)=NN2C(C)=O)ccc1OC(C)=O
InChIInChI=1S/C22H21ClN2O6/c1-12(26)25-19(15-5-7-21(31-14(3)28)22(9-15)29-4)11-18(24-25)17-10-16(23)6-8-20(17)30-13(2)27/h5-10,19H,11H2,1-4H3/t19-/m1/s1
InChIKeyDBZYQZNFXUYSMG-LJQANCHMSA-N
XLogP3.90
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 53.90
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-[(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-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3429942
[4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 40955021
1-[5-(4-chlorophenyl)-3-(4-methoxy-3-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71722284
5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830435
[2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
CID 2942272
1-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766562
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172784
[2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate
CID 41064883
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 2956794

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate?
The IUPAC name of [2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate (CID 40870382) is [2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate.
What is the SMILES notation for [2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate?
The canonical SMILES for [2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate is COc1cc([C@H]2CC(c3cc(Cl)ccc3OC(C)=O)=NN2C(C)=O)ccc1OC(C)=O.
What is the InChIKey of [2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate?
The InChIKey is DBZYQZNFXUYSMG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21ClN2O6/c1-12(26)25-19(15-5-7-21(31-14(3)28)22(9-15)29-4)11-18(24-25)17-10-16(23)6-8-20(17)30-13(2)27/h5-10,19H,11H2,1-4H3/t19-/m1/s1.
What are the key properties of [2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate?
[2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate has a molecular weight of 444.87 g/mol, XLogP of 3.90, 5 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-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate is sourced from PubChem (CID 40870382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).