[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate

C28H25N3O5 — CID 55312913

IUPAC[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)C(C)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H25N3O5/c1-19(36-24-12-8-20(17-29)9-13-24)28(33)35-18-27(32)31-26(22-10-14-23(34-2)15-11-22)16-25(30-31)21-6-4-3-5-7-21/h3-15,19,26H,16,18H2,1-2H3
InChIKeyBBNKBRHGVGYVMU-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.26
Rot. Bonds8

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

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate (PubChem CID 55312913) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
PubChem CID55312913
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)C(C)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H25N3O5/c1-19(36-24-12-8-20(17-29)9-13-24)28(33)35-18-27(32)31-26(22-10-14-23(34-2)15-11-22)16-25(30-31)21-6-4-3-5-7-21/h3-15,19,26H,16,18H2,1-2H3
InChIKeyBBNKBRHGVGYVMU-UHFFFAOYSA-N
XLogP4.26
TPSA101.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-cyanobenzoate
CID 4878960
[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
CID 23991240
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate
CID 7717449
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 8020411
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
[(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 8980297
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 16539951
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 23882757
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 4074972
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 25390645

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate (CID 55312913) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)C(C)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate?
The InChIKey is BBNKBRHGVGYVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-19(36-24-12-8-20(17-29)9-13-24)28(33)35-18-27(32)31-26(22-10-14-23(34-2)15-11-22)16-25(30-31)21-6-4-3-5-7-21/h3-15,19,26H,16,18H2,1-2H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate?
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate has a molecular weight of 483.52 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 55312913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).