[2-[(3R)-2-benzoyl-3-(4-bromophenyl)-1,3-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate

C25H21BrN2O4 — CID 2209118

IUPAC[2-[(3R)-2-benzoyl-3-(4-bromophenyl)-1,3-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
SMILESCOc1ccc(C2=C[C@H](c3ccc(Br)cc3)N(C(=O)c3ccccc3)N2)c(OC(C)=O)c1
InChIInChI=1S/C25H21BrN2O4/c1-16(29)32-24-14-20(31-2)12-13-21(24)22-15-23(17-8-10-19(26)11-9-17)28(27-22)25(30)18-6-4-3-5-7-18/h3-15,23,27H,1-2H3/t23-/m1/s1
InChIKeyQYDJMZQOGRFLOI-HSZRJFAPSA-N
MW493.36 g/mol
LogP5.13
Rot. Bonds5

About [2-[(3R)-2-benzoyl-3-(4-bromophenyl)-1,3-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate

[2-[(3R)-2-benzoyl-3-(4-bromophenyl)-1,3-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate (PubChem CID 2209118) has the molecular formula C25H21BrN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is [2-[(3R)-2-benzoyl-3-(4-bromophenyl)-1,3-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[(3R)-2-benzoyl-3-(4-bromophenyl)-1,3-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
PubChem CID2209118
Molecular FormulaC25H21BrN2O4
Molecular Weight493.36 g/mol
Exact Mass492.07
IUPAC Name[2-[(3R)-2-benzoyl-3-(4-bromophenyl)-1,3-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
SMILESCOc1ccc(C2=C[C@H](c3ccc(Br)cc3)N(C(=O)c3ccccc3)N2)c(OC(C)=O)c1
InChIInChI=1S/C25H21BrN2O4/c1-16(29)32-24-14-20(31-2)12-13-21(24)22-15-23(17-8-10-19(26)11-9-17)28(27-22)25(30)18-6-4-3-5-7-18/h3-15,23,27H,1-2H3/t23-/m1/s1
InChIKeyQYDJMZQOGRFLOI-HSZRJFAPSA-N
XLogP5.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 2335520
[(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 2335521
(5-methoxy-2-phenylphenyl) carbamate
CID 121375018
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2147031
[5-methoxy-2-(2-phenylacetyl)phenyl] acetate
CID 12582102
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-fluorobenzoate
CID 2352034
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2339594
[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 3278568
(3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one
CID 102267362
1-(4-bromophenyl)-2,4-dimethoxybenzene
CID 83666366
4-[3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]benzoic acid
CID 50888067
(3-methoxyphenyl)-[(3R)-5-(4-methylphenyl)-3-thiophen-2-yl-1,3-dihydropyrazol-2-yl]methanone
CID 2141954

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-2-benzoyl-3-(4-bromophenyl)-1,3-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate?
The IUPAC name of [2-[(3R)-2-benzoyl-3-(4-bromophenyl)-1,3-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate (CID 2209118) is [2-[(3R)-2-benzoyl-3-(4-bromophenyl)-1,3-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate.
What is the SMILES notation for [2-[(3R)-2-benzoyl-3-(4-bromophenyl)-1,3-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate?
The canonical SMILES for [2-[(3R)-2-benzoyl-3-(4-bromophenyl)-1,3-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate is COc1ccc(C2=C[C@H](c3ccc(Br)cc3)N(C(=O)c3ccccc3)N2)c(OC(C)=O)c1.
What is the InChIKey of [2-[(3R)-2-benzoyl-3-(4-bromophenyl)-1,3-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate?
The InChIKey is QYDJMZQOGRFLOI-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H21BrN2O4/c1-16(29)32-24-14-20(31-2)12-13-21(24)22-15-23(17-8-10-19(26)11-9-17)28(27-22)25(30)18-6-4-3-5-7-18/h3-15,23,27H,1-2H3/t23-/m1/s1.
What are the key properties of [2-[(3R)-2-benzoyl-3-(4-bromophenyl)-1,3-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate?
[2-[(3R)-2-benzoyl-3-(4-bromophenyl)-1,3-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate has a molecular weight of 493.36 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-2-benzoyl-3-(4-bromophenyl)-1,3-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate is sourced from PubChem (CID 2209118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).