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

C30H24N2O4 — CID 3253484

IUPAC[2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
SMILESCOc1ccc(C2CC(c3ccccc3OC(=O)c3ccccc3)=NN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H24N2O4/c1-35-24-18-16-21(17-19-24)27-20-26(31-32(27)29(33)22-10-4-2-5-11-22)25-14-8-9-15-28(25)36-30(34)23-12-6-3-7-13-23/h2-19,27H,20H2,1H3
InChIKeyYAGGDKMAYIAIDR-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.91
Rot. Bonds6

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

[2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate (PubChem CID 3253484) has the molecular formula C30H24N2O4 and a molecular weight of 476.53 g/mol. Its IUPAC name is [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
PubChem CID3253484
Molecular FormulaC30H24N2O4
Molecular Weight476.53 g/mol
Exact Mass476.17
IUPAC Name[2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
SMILESCOc1ccc(C2CC(c3ccccc3OC(=O)c3ccccc3)=NN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H24N2O4/c1-35-24-18-16-21(17-19-24)27-20-26(31-32(27)29(33)22-10-4-2-5-11-22)25-14-8-9-15-28(25)36-30(34)23-12-6-3-7-13-23/h2-19,27H,20H2,1H3
InChIKeyYAGGDKMAYIAIDR-UHFFFAOYSA-N
XLogP5.91
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.91
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-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate
CID 3847862
[2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 7530281
[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
[5-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3824617
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3429942
[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761
(4-methoxyphenyl)-[(3S)-5-(2-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]methanone
CID 42589844
[2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate
CID 41064878
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 2956794
[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157
2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229651

Frequently Asked Questions

What is the IUPAC name of [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate?
The IUPAC name of [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate (CID 3253484) is [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate.
What is the SMILES notation for [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate?
The canonical SMILES for [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate is COc1ccc(C2CC(c3ccccc3OC(=O)c3ccccc3)=NN2C(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate?
The InChIKey is YAGGDKMAYIAIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O4/c1-35-24-18-16-21(17-19-24)27-20-26(31-32(27)29(33)22-10-4-2-5-11-22)25-14-8-9-15-28(25)36-30(34)23-12-6-3-7-13-23/h2-19,27H,20H2,1H3.
What are the key properties of [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate?
[2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate has a molecular weight of 476.53 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate is sourced from PubChem (CID 3253484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).