[2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate

C23H18Cl2N2O3 — CID 40806082

IUPAC[2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C2=NN(C(C)=O)[C@H](c3ccc(Cl)cc3Cl)C2)ccc2ccccc12
InChIInChI=1S/C23H18Cl2N2O3/c1-13(28)27-22(18-10-8-16(24)11-20(18)25)12-21(26-27)19-9-7-15-5-3-4-6-17(15)23(19)30-14(2)29/h3-11,22H,12H2,1-2H3/t22-/m0/s1
InChIKeyDVRUSMBFCTZEKY-QFIPXVFZSA-N
MW441.31 g/mol
LogP5.77
Rot. Bonds3

About [2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate

[2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate (PubChem CID 40806082) has the molecular formula C23H18Cl2N2O3 and a molecular weight of 441.31 g/mol. Its IUPAC name is [2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
PubChem CID40806082
Molecular FormulaC23H18Cl2N2O3
Molecular Weight441.31 g/mol
Exact Mass440.07
IUPAC Name[2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C2=NN(C(C)=O)[C@H](c3ccc(Cl)cc3Cl)C2)ccc2ccccc12
InChIInChI=1S/C23H18Cl2N2O3/c1-13(28)27-22(18-10-8-16(24)11-20(18)25)12-21(26-27)19-9-7-15-5-3-4-6-17(15)23(19)30-14(2)29/h3-11,22H,12H2,1-2H3/t22-/m0/s1
InChIKeyDVRUSMBFCTZEKY-QFIPXVFZSA-N
XLogP5.77
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.31
LogP ≤ 55.77
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

[2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate
CID 4916471
[2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
CID 2942272
[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 1315742
1-[(3R)-3-(2,4-dichlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 949988
1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7092301
1-(5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 53317051
[2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 5009483
[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 2955016
1-[5-naphthalen-1-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 53317054
1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40916523
4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3693011
1-[3-(2,4-dichlorophenyl)-5-methyl-3,4-dihydropyrazol-2-yl]butan-1-one
CID 122703772

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
The IUPAC name of [2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate (CID 40806082) is [2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate.
What is the SMILES notation for [2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
The canonical SMILES for [2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate is CC(=O)Oc1c(C2=NN(C(C)=O)[C@H](c3ccc(Cl)cc3Cl)C2)ccc2ccccc12.
What is the InChIKey of [2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
The InChIKey is DVRUSMBFCTZEKY-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3/c1-13(28)27-22(18-10-8-16(24)11-20(18)25)12-21(26-27)19-9-7-15-5-3-4-6-17(15)23(19)30-14(2)29/h3-11,22H,12H2,1-2H3/t22-/m0/s1.
What are the key properties of [2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
[2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate has a molecular weight of 441.31 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate is sourced from PubChem (CID 40806082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).