[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

C19H25N3O4 — CID 46673264

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCc2c(C)nn(C)c2C)c1C
InChIInChI=1S/C19H25N3O4/c1-10-18(14(5)23)12(3)20-19(10)16(24)9-26-17(25)8-7-15-11(2)21-22(6)13(15)4/h20H,7-9H2,1-6H3
InChIKeyXQCLIJAFPYAQGD-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.54
Rot. Bonds7

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (PubChem CID 46673264) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
PubChem CID46673264
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCc2c(C)nn(C)c2C)c1C
InChIInChI=1S/C19H25N3O4/c1-10-18(14(5)23)12(3)20-19(10)16(24)9-26-17(25)8-7-15-11(2)21-22(6)13(15)4/h20H,7-9H2,1-6H3
InChIKeyXQCLIJAFPYAQGD-UHFFFAOYSA-N
XLogP2.54
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2,4-dimethyl-5-[2-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 33448020
[2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673283
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734560
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350656
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 29180013
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7265327
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate
CID 7554789
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-oxo-1-pyridinyl)acetate
CID 8986834
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 2593200
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2704449
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065574
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 3343545

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (CID 46673264) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCc2c(C)nn(C)c2C)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The InChIKey is XQCLIJAFPYAQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-10-18(14(5)23)12(3)20-19(10)16(24)9-26-17(25)8-7-15-11(2)21-22(6)13(15)4/h20H,7-9H2,1-6H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate has a molecular weight of 359.43 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is sourced from PubChem (CID 46673264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).