3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide

C21H26N4O3 — CID 70777945

IUPAC3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCC(=O)c1c(C)nn(CC(=O)N2CCC(Cc3cccc(C(N)=O)c3)C2)c1C
InChIInChI=1S/C21H26N4O3/c1-13-20(15(3)26)14(2)25(23-13)12-19(27)24-8-7-17(11-24)9-16-5-4-6-18(10-16)21(22)28/h4-6,10,17H,7-9,11-12H2,1-3H3,(H2,22,28)
InChIKeyYYFONCRVOXORSX-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.89
Rot. Bonds6

About 3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide

3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 70777945) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID70777945
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCC(=O)c1c(C)nn(CC(=O)N2CCC(Cc3cccc(C(N)=O)c3)C2)c1C
InChIInChI=1S/C21H26N4O3/c1-13-20(15(3)26)14(2)25(23-13)12-19(27)24-8-7-17(11-24)9-16-5-4-6-18(10-16)21(22)28/h4-6,10,17H,7-9,11-12H2,1-3H3,(H2,22,28)
InChIKeyYYFONCRVOXORSX-UHFFFAOYSA-N
XLogP1.89
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 97190025
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CID 86283537
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CID 72937568
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CID 95729048
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 166618342
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CID 56897661
3-[[(3R)-1-(4-sulfamoylbutanoyl)pyrrolidin-3-yl]methyl]benzamide
CID 95724298
3-[[1-(4-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide (CID 70777945) is 3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide is CC(=O)c1c(C)nn(CC(=O)N2CCC(Cc3cccc(C(N)=O)c3)C2)c1C.
What is the InChIKey of 3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is YYFONCRVOXORSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-13-20(15(3)26)14(2)25(23-13)12-19(27)24-8-7-17(11-24)9-16-5-4-6-18(10-16)21(22)28/h4-6,10,17H,7-9,11-12H2,1-3H3,(H2,22,28).
What are the key properties of 3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide?
3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 382.46 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 70777945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).