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

C25H24N2O5 — CID 1315742

IUPAC[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
SMILESCOc1ccc([C@H]2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(C)=O)cc1OC
InChIInChI=1S/C25H24N2O5/c1-15(28)27-22(18-10-12-23(30-3)24(13-18)31-4)14-21(26-27)20-11-9-17-7-5-6-8-19(17)25(20)32-16(2)29/h5-13,22H,14H2,1-4H3/t22-/m1/s1
InChIKeyICYDNGYENFUFKK-JOCHJYFZSA-N
MW432.48 g/mol
LogP4.48
Rot. Bonds5

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

[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate (PubChem CID 1315742) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
PubChem CID1315742
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
SMILESCOc1ccc([C@H]2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(C)=O)cc1OC
InChIInChI=1S/C25H24N2O5/c1-15(28)27-22(18-10-12-23(30-3)24(13-18)31-4)14-21(26-27)20-11-9-17-7-5-6-8-19(17)25(20)32-16(2)29/h5-13,22H,14H2,1-4H3/t22-/m1/s1
InChIKeyICYDNGYENFUFKK-JOCHJYFZSA-N
XLogP4.48
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.48
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-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 2955016
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
1-[5-naphthalen-1-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 53317054
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 2956794
[2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 40806082
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3429942
[2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate
CID 40870382
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
[2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 5009483
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172784
1-(5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 53317051

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
The IUPAC name of [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate (CID 1315742) is [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate.
What is the SMILES notation for [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
The canonical SMILES for [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate is COc1ccc([C@H]2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(C)=O)cc1OC.
What is the InChIKey of [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
The InChIKey is ICYDNGYENFUFKK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-15(28)27-22(18-10-12-23(30-3)24(13-18)31-4)14-21(26-27)20-11-9-17-7-5-6-8-19(17)25(20)32-16(2)29/h5-13,22H,14H2,1-4H3/t22-/m1/s1.
What are the key properties of [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate has a molecular weight of 432.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate is sourced from PubChem (CID 1315742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).