[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate

C30H26N2O5 — CID 2955016

IUPAC[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
SMILESCOc1ccc(C2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C30H26N2O5/c1-19(33)37-29-23-12-8-7-9-20(23)13-15-24(29)25-18-26(22-14-16-27(35-2)28(17-22)36-3)32(31-25)30(34)21-10-5-4-6-11-21/h4-17,26H,18H2,1-3H3
InChIKeyLRXSXLVMWGNOAV-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.77
Rot. Bonds6

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

[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate (PubChem CID 2955016) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
PubChem CID2955016
Molecular FormulaC30H26N2O5
Molecular Weight494.55 g/mol
Exact Mass494.18
IUPAC Name[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
SMILESCOc1ccc(C2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C30H26N2O5/c1-19(33)37-29-23-12-8-7-9-20(23)13-15-24(29)25-18-26(22-14-16-27(35-2)28(17-22)36-3)32(31-25)30(34)21-10-5-4-6-11-21/h4-17,26H,18H2,1-3H3
InChIKeyLRXSXLVMWGNOAV-UHFFFAOYSA-N
XLogP5.77
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]naphthalen-1-yl] acetate
CID 1315742
[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 3278568
[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 41068474
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 2956794
[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1293286
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3429942
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(2-hydroxynaphthalen-1-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 136690179
[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
CID 1081457
[2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 5009483
[5-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3824617
1-[5-naphthalen-1-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 53317054
[2-[2-benzoyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] benzoate
CID 4916471

Frequently Asked Questions

What is the IUPAC name of [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
The IUPAC name of [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate (CID 2955016) is [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate.
What is the SMILES notation for [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
The canonical SMILES for [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate is COc1ccc(C2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(=O)c2ccccc2)cc1OC.
What is the InChIKey of [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
The InChIKey is LRXSXLVMWGNOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5/c1-19(33)37-29-23-12-8-7-9-20(23)13-15-24(29)25-18-26(22-14-16-27(35-2)28(17-22)36-3)32(31-25)30(34)21-10-5-4-6-11-21/h4-17,26H,18H2,1-3H3.
What are the key properties of [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate has a molecular weight of 494.55 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate is sourced from PubChem (CID 2955016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).