[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate

C19H17ClN2O3 — CID 163544555

IUPAC[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C19H17ClN2O3/c1-12(23)22-19(15-3-7-16(20)8-4-15)11-18(21-22)14-5-9-17(10-6-14)25-13(2)24/h3-10,19H,11H2,1-2H3
InChIKeyFDXFBDGVMJLORE-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.96
Rot. Bonds3

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

[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate (PubChem CID 163544555) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate
PubChem CID163544555
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C19H17ClN2O3/c1-12(23)22-19(15-3-7-16(20)8-4-15)11-18(21-22)14-5-9-17(10-6-14)25-13(2)24/h3-10,19H,11H2,1-2H3
InChIKeyFDXFBDGVMJLORE-UHFFFAOYSA-N
XLogP3.96
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
1-[5-(4-chlorophenyl)-3-(4-methoxy-3-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71722284
1-[5-(4-ethoxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 5235035
1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135453059
1-[(3R)-5-(4-chlorophenyl)-3-quinolin-6-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 25337269
N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 11443570
[4-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 7065243
1-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 25147362
1-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 2878901
1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 901843
1-[(3R)-5-(4-hydroxyphenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135831365
1-[5-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71835234

Frequently Asked Questions

What is the IUPAC name of [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate?
The IUPAC name of [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate (CID 163544555) is [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate?
The canonical SMILES for [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate is CC(=O)Oc1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate?
The InChIKey is FDXFBDGVMJLORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-12(23)22-19(15-3-7-16(20)8-4-15)11-18(21-22)14-5-9-17(10-6-14)25-13(2)24/h3-10,19H,11H2,1-2H3.
What are the key properties of [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate?
[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate has a molecular weight of 356.81 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate is sourced from PubChem (CID 163544555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).