[2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate

C25H22N2O4 — CID 7530281

IUPAC[2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
SMILESCOc1ccc([C@@H]2CC(c3ccccc3OC(=O)c3ccccc3)=NN2C(C)=O)cc1
InChIInChI=1S/C25H22N2O4/c1-17(28)27-23(18-12-14-20(30-2)15-13-18)16-22(26-27)21-10-6-7-11-24(21)31-25(29)19-8-4-3-5-9-19/h3-15,23H,16H2,1-2H3/t23-/m0/s1
InChIKeyLGTZARJXHZLZRV-QHCPKHFHSA-N
MW414.46 g/mol
LogP4.61
Rot. Bonds5

About [2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate

[2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate (PubChem CID 7530281) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
PubChem CID7530281
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name[2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
SMILESCOc1ccc([C@@H]2CC(c3ccccc3OC(=O)c3ccccc3)=NN2C(C)=O)cc1
InChIInChI=1S/C25H22N2O4/c1-17(28)27-23(18-12-14-20(30-2)15-13-18)16-22(26-27)21-10-6-7-11-24(21)31-25(29)19-8-4-3-5-9-19/h3-15,23H,16H2,1-2H3/t23-/m0/s1
InChIKeyLGTZARJXHZLZRV-QHCPKHFHSA-N
XLogP4.61
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3253484
[2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate
CID 3847862
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3429942
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 2956794
[2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate
CID 41064883
[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 3278568
2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229651
[5-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3824617
1-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766562
(4-methoxyphenyl)-[(3S)-5-(2-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]methanone
CID 42589844
[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
CID 1081457
ethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate
CID 7470947

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate?
The IUPAC name of [2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate (CID 7530281) is [2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate.
What is the SMILES notation for [2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate?
The canonical SMILES for [2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate is COc1ccc([C@@H]2CC(c3ccccc3OC(=O)c3ccccc3)=NN2C(C)=O)cc1.
What is the InChIKey of [2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate?
The InChIKey is LGTZARJXHZLZRV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-17(28)27-23(18-12-14-20(30-2)15-13-18)16-22(26-27)21-10-6-7-11-24(21)31-25(29)19-8-4-3-5-9-19/h3-15,23H,16H2,1-2H3/t23-/m0/s1.
What are the key properties of [2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate?
[2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate has a molecular weight of 414.46 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate is sourced from PubChem (CID 7530281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).