[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate

C23H24N2O4 — CID 7717449

IUPAC[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate
SMILESCOc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C2CCC2)cc1
InChIInChI=1S/C23H24N2O4/c1-28-19-12-10-17(11-13-19)21-14-20(16-6-3-2-4-7-16)24-25(21)22(26)15-29-23(27)18-8-5-9-18/h2-4,6-7,10-13,18,21H,5,8-9,14-15H2,1H3/t21-/m1/s1
InChIKeySQMKRPSDJQPBII-OAQYLSRUSA-N
MW392.46 g/mol
LogP3.72
Rot. Bonds6

About [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate

[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 7717449) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate
PubChem CID7717449
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate
SMILESCOc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C2CCC2)cc1
InChIInChI=1S/C23H24N2O4/c1-28-19-12-10-17(11-13-19)21-14-20(16-6-3-2-4-7-16)24-25(21)22(26)15-29-23(27)18-8-5-9-18/h2-4,6-7,10-13,18,21H,5,8-9,14-15H2,1H3/t21-/m1/s1
InChIKeySQMKRPSDJQPBII-OAQYLSRUSA-N
XLogP3.72
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 8020411
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 23882757
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium
CID 8875501
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 16539951
[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98419647
[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 8020191
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 25390645
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 41132580
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 98364083

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate (CID 7717449) is [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate is COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C2CCC2)cc1.
What is the InChIKey of [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is SQMKRPSDJQPBII-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-28-19-12-10-17(11-13-19)21-14-20(16-6-3-2-4-7-16)24-25(21)22(26)15-29-23(27)18-8-5-9-18/h2-4,6-7,10-13,18,21H,5,8-9,14-15H2,1H3/t21-/m1/s1.
What are the key properties of [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate?
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 7717449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).