4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C24H31N4O2+ — CID 2683986

IUPAC4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc(C(=O)C[NH+]2CCCCC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H30N4O2/c1-17-15-21(22(29)16-26-13-9-6-10-14-26)18(2)27(17)23-19(3)25(4)28(24(23)30)20-11-7-5-8-12-20/h5,7-8,11-12,15H,6,9-10,13-14,16H2,1-4H3/p+1
InChIKeyIJLLGONQOBRKCC-UHFFFAOYSA-O
MW407.54 g/mol
LogP2.14
Rot. Bonds5

About 4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2683986) has the molecular formula C24H31N4O2+ and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2683986
Molecular FormulaC24H31N4O2+
Molecular Weight407.54 g/mol
Exact Mass407.24
IUPAC Name4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc(C(=O)C[NH+]2CCCCC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H30N4O2/c1-17-15-21(22(29)16-26-13-9-6-10-14-26)18(2)27(17)23-19(3)25(4)28(24(23)30)20-11-7-5-8-12-20/h5,7-8,11-12,15H,6,9-10,13-14,16H2,1-4H3/p+1
InChIKeyIJLLGONQOBRKCC-UHFFFAOYSA-O
XLogP2.14
TPSA53.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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] 1H-pyrrole-2-carboxylate
CID 166193168
[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-(furan-2-ylmethyl)azanium
CID 2409184
4-[3-[2-(furan-2-ylmethylamino)acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2409185
dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 9249474
[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 41466464
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ium-1-ylethanone
CID 9274871
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
5-(4-chlorophenyl)-3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 3888158
2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 9276177
[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
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-morpholin-4-ium-4-ylacetamide
CID 4169686

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2683986) is 4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1cc(C(=O)C[NH+]2CCCCC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is IJLLGONQOBRKCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N4O2/c1-17-15-21(22(29)16-26-13-9-6-10-14-26)18(2)27(17)23-19(3)25(4)28(24(23)30)20-11-7-5-8-12-20/h5,7-8,11-12,15H,6,9-10,13-14,16H2,1-4H3/p+1.
What are the key properties of 4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 407.54 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2683986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).