ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate

C24H28N4O3 — CID 92706233

IUPACethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2c(C)nn(-c3ccc(C)cc3)c2-n2cccc2)C1
InChIInChI=1S/C24H28N4O3/c1-4-31-24(30)19-8-7-15-27(16-19)23(29)21-18(3)25-28(20-11-9-17(2)10-12-20)22(21)26-13-5-6-14-26/h5-6,9-14,19H,4,7-8,15-16H2,1-3H3/t19-/m1/s1
InChIKeyFRUVEFGKUQCDTG-LJQANCHMSA-N
MW420.51 g/mol
LogP3.70
Rot. Bonds5

About ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 92706233) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID92706233
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Nameethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2c(C)nn(-c3ccc(C)cc3)c2-n2cccc2)C1
InChIInChI=1S/C24H28N4O3/c1-4-31-24(30)19-8-7-15-27(16-19)23(29)21-18(3)25-28(20-11-9-17(2)10-12-20)22(21)26-13-5-6-14-26/h5-6,9-14,19H,4,7-8,15-16H2,1-3H3/t19-/m1/s1
InChIKeyFRUVEFGKUQCDTG-LJQANCHMSA-N
XLogP3.70
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 46612215
ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940
ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 20914930
ethyl (3S)-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 29227904
[(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 92706232
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl (3R)-1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 81338794
ethyl (3S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 81338391
ethyl 4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazine-1-carboxylate
CID 46277002
ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate
CID 8555696
ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 92707464
ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004732

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate (CID 92706233) is ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2c(C)nn(-c3ccc(C)cc3)c2-n2cccc2)C1.
What is the InChIKey of ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is FRUVEFGKUQCDTG-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-4-31-24(30)19-8-7-15-27(16-19)23(29)21-18(3)25-28(20-11-9-17(2)10-12-20)22(21)26-13-5-6-14-26/h5-6,9-14,19H,4,7-8,15-16H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 92706233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).