[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

C24H26N4O3 — CID 9380664

IUPAC[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(-n3nccc3C)cc2)ccc1N1CCCC1
InChIInChI=1S/C24H26N4O3/c1-17-15-20(7-10-22(17)27-13-3-4-14-27)26-23(29)16-31-24(30)19-5-8-21(9-6-19)28-18(2)11-12-25-28/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,26,29)
InChIKeyRSSIKEJNAIMKOI-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.88
Rot. Bonds6

About [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 9380664) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID9380664
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(-n3nccc3C)cc2)ccc1N1CCCC1
InChIInChI=1S/C24H26N4O3/c1-17-15-20(7-10-22(17)27-13-3-4-14-27)26-23(29)16-31-24(30)19-5-8-21(9-6-19)28-18(2)11-12-25-28/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,26,29)
InChIKeyRSSIKEJNAIMKOI-UHFFFAOYSA-N
XLogP3.88
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 9474013
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9380656
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552639
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 35309859
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 36708103
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42964521
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552943
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553367
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-fluoro-4-methylbenzoate
CID 40678642
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554417
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 11929431
[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9380086

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (CID 9380664) is [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is Cc1cc(NC(=O)COC(=O)c2ccc(-n3nccc3C)cc2)ccc1N1CCCC1.
What is the InChIKey of [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is RSSIKEJNAIMKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-17-15-20(7-10-22(17)27-13-3-4-14-27)26-23(29)16-31-24(30)19-5-8-21(9-6-19)28-18(2)11-12-25-28/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,26,29).
What are the key properties of [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 418.50 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 9380664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).