[(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone

C23H28N4O — CID 92706232

IUPAC[(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
SMILESCC[C@H]1CCCCN1C(=O)c1c(C)nn(-c2ccc(C)cc2)c1-n1cccc1
InChIInChI=1S/C23H28N4O/c1-4-19-9-5-6-16-26(19)23(28)21-18(3)24-27(20-12-10-17(2)11-13-20)22(21)25-14-7-8-15-25/h7-8,10-15,19H,4-6,9,16H2,1-3H3/t19-/m0/s1
InChIKeyIGAPTACSNLUAOY-IBGZPJMESA-N
MW376.50 g/mol
LogP4.68
Rot. Bonds4

About [(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone

[(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone (PubChem CID 92706232) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is [(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
PubChem CID92706232
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name[(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
SMILESCC[C@H]1CCCCN1C(=O)c1c(C)nn(-c2ccc(C)cc2)c1-n1cccc1
InChIInChI=1S/C23H28N4O/c1-4-19-9-5-6-16-26(19)23(28)21-18(3)24-27(20-12-10-17(2)11-13-20)22(21)25-14-7-8-15-25/h7-8,10-15,19H,4-6,9,16H2,1-3H3/t19-/m0/s1
InChIKeyIGAPTACSNLUAOY-IBGZPJMESA-N
XLogP4.68
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone with MolForge

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Related Compounds

ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 92706233
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557219
(2,6-dimethoxyphenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 683288
N-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915182
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
[6-[(2S)-2-ethylpiperidine-1-carbonyl]-2-pyridinyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 40585097
[1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 20892732
(2,4-dimethylfuran-3-yl)-(2-ethylpiperidin-1-yl)methanone
CID 84580899
(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 20892633
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
CID 134028246
(2-ethylpiperidin-1-yl)-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone
CID 111331478
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915237

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The IUPAC name of [(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone (CID 92706232) is [(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone is CC[C@H]1CCCCN1C(=O)c1c(C)nn(-c2ccc(C)cc2)c1-n1cccc1.
What is the InChIKey of [(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The InChIKey is IGAPTACSNLUAOY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N4O/c1-4-19-9-5-6-16-26(19)23(28)21-18(3)24-27(20-12-10-17(2)11-13-20)22(21)25-14-7-8-15-25/h7-8,10-15,19H,4-6,9,16H2,1-3H3/t19-/m0/s1.
What are the key properties of [(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
[(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone has a molecular weight of 376.50 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethylpiperidin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone is sourced from PubChem (CID 92706232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).