[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate

C22H25N3O3 — CID 27727149

IUPAC[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)Cn3nc(C)cc3C)c2C)cc1
InChIInChI=1S/C22H25N3O3/c1-14-6-8-19(9-7-14)25-17(4)11-20(18(25)5)21(26)13-28-22(27)12-24-16(3)10-15(2)23-24/h6-11H,12-13H2,1-5H3
InChIKeyVJIOYMOMLXADOU-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.64
Rot. Bonds6

About [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate

[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate (PubChem CID 27727149) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
PubChem CID27727149
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)Cn3nc(C)cc3C)c2C)cc1
InChIInChI=1S/C22H25N3O3/c1-14-6-8-19(9-7-14)25-17(4)11-20(18(25)5)21(26)13-28-22(27)12-24-16(3)10-15(2)23-24/h6-11H,12-13H2,1-5H3
InChIKeyVJIOYMOMLXADOU-UHFFFAOYSA-N
XLogP3.64
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
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CID 90316003
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
CID 110656356
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
CID 110656353
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 55379069
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 110656737
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 2397770
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate
CID 2484920
[2-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727203
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3386853
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-ylacetate
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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
The IUPAC name of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate (CID 27727149) is [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
The canonical SMILES for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)Cn3nc(C)cc3C)c2C)cc1.
What is the InChIKey of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
The InChIKey is VJIOYMOMLXADOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-6-8-19(9-7-14)25-17(4)11-20(18(25)5)21(26)13-28-22(27)12-24-16(3)10-15(2)23-24/h6-11H,12-13H2,1-5H3.
What are the key properties of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate has a molecular weight of 379.46 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate is sourced from PubChem (CID 27727149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).