[2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate

C33H22Cl2N2O3 — CID 4916471

IUPAC[2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate
SMILESO=C(Oc1c(C2=NN(C(=O)c3ccccc3)C(c3ccc(Cl)cc3Cl)C2)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C33H22Cl2N2O3/c34-24-16-18-26(28(35)19-24)30-20-29(36-37(30)32(38)22-10-3-1-4-11-22)27-17-15-21-9-7-8-14-25(21)31(27)40-33(39)23-12-5-2-6-13-23/h1-19,30H,20H2
InChIKeyYNTDCTUZHQBOGH-UHFFFAOYSA-N
MW565.46 g/mol
LogP8.36
Rot. Bonds5

About [2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate

[2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate (PubChem CID 4916471) has the molecular formula C33H22Cl2N2O3 and a molecular weight of 565.46 g/mol. Its IUPAC name is [2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate.

Molecular Properties

Compound Name[2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate
PubChem CID4916471
Molecular FormulaC33H22Cl2N2O3
Molecular Weight565.46 g/mol
Exact Mass564.10
IUPAC Name[2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate
SMILESO=C(Oc1c(C2=NN(C(=O)c3ccccc3)C(c3ccc(Cl)cc3Cl)C2)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C33H22Cl2N2O3/c34-24-16-18-26(28(35)19-24)30-20-29(36-37(30)32(38)22-10-3-1-4-11-22)27-17-15-21-9-7-8-14-25(21)31(27)40-33(39)23-12-5-2-6-13-23/h1-19,30H,20H2
InChIKeyYNTDCTUZHQBOGH-UHFFFAOYSA-N
XLogP8.36
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.46
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate?
The IUPAC name of [2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate (CID 4916471) is [2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate.
What is the SMILES notation for [2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate?
The canonical SMILES for [2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate is O=C(Oc1c(C2=NN(C(=O)c3ccccc3)C(c3ccc(Cl)cc3Cl)C2)ccc2ccccc12)c1ccccc1.
What is the InChIKey of [2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate?
The InChIKey is YNTDCTUZHQBOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22Cl2N2O3/c34-24-16-18-26(28(35)19-24)30-20-29(36-37(30)32(38)22-10-3-1-4-11-22)27-17-15-21-9-7-8-14-25(21)31(27)40-33(39)23-12-5-2-6-13-23/h1-19,30H,20H2.
What are the key properties of [2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate?
[2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate has a molecular weight of 565.46 g/mol, XLogP of 8.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate is sourced from PubChem (CID 4916471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).