[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate

C28H29N3O5 — CID 41466464

IUPAC[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)c1
InChIInChI=1S/C28H29N3O5/c1-18-10-9-13-23(14-18)35-17-26(33)36-16-25(32)24-15-19(2)30(20(24)3)27-21(4)29(5)31(28(27)34)22-11-7-6-8-12-22/h6-15H,16-17H2,1-5H3
InChIKeyQVIYFTUOYVRVQO-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.01
Rot. Bonds8

About [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate

[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate (PubChem CID 41466464) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate
PubChem CID41466464
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)c1
InChIInChI=1S/C28H29N3O5/c1-18-10-9-13-23(14-18)35-17-26(33)36-16-25(32)24-15-19(2)30(20(24)3)27-21(4)29(5)31(28(27)34)22-11-7-6-8-12-22/h6-15H,16-17H2,1-5H3
InChIKeyQVIYFTUOYVRVQO-UHFFFAOYSA-N
XLogP4.01
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 166193168
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048
[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2475670
[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate
CID 98416257
4-[2,5-dimethyl-3-(2-thieno[2,3-d]pyrimidin-4-yloxyacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4857686
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone
CID 110656317
4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2683986
4-[3-[2-(furan-2-ylmethylamino)acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2409185
[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8914221
[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-(furan-2-ylmethyl)azanium
CID 2409184
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylphenoxy)acetate
CID 8910389
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 2397770

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The IUPAC name of [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate (CID 41466464) is [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate.
What is the SMILES notation for [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The canonical SMILES for [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate is Cc1cccc(OCC(=O)OCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)c1.
What is the InChIKey of [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The InChIKey is QVIYFTUOYVRVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-18-10-9-13-23(14-18)35-17-26(33)36-16-25(32)24-15-19(2)30(20(24)3)27-21(4)29(5)31(28(27)34)22-11-7-6-8-12-22/h6-15H,16-17H2,1-5H3.
What are the key properties of [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate?
[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate has a molecular weight of 487.56 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 41466464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).