[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate

C23H24N4O3 — CID 9474013

IUPAC[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(-n3cccn3)cc2)ccc1N1CCCC1
InChIInChI=1S/C23H24N4O3/c1-17-15-19(7-10-21(17)26-12-2-3-13-26)25-22(28)16-30-23(29)18-5-8-20(9-6-18)27-14-4-11-24-27/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,25,28)
InChIKeySKUHYUJVRVSOTE-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.58
Rot. Bonds6

About [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate

[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate (PubChem CID 9474013) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Name[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate
PubChem CID9474013
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(-n3cccn3)cc2)ccc1N1CCCC1
InChIInChI=1S/C23H24N4O3/c1-17-15-19(7-10-21(17)26-12-2-3-13-26)25-22(28)16-30-23(29)18-5-8-20(9-6-18)27-14-4-11-24-27/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,25,28)
InChIKeySKUHYUJVRVSOTE-UHFFFAOYSA-N
XLogP3.58
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.58
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-(5-methylpyrazol-1-yl)benzoate
CID 9380664
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 16559005
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 30967220
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9483561
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-fluoro-4-methylbenzoate
CID 40678642
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42964521
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845504
[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9380086
[2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857871
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate
CID 7378641
(4-pyrazol-1-ylphenyl)methyl 3-methyl-4-(2-oxoimidazolidin-1-yl)benzoate
CID 47586453

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
The IUPAC name of [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate (CID 9474013) is [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate.
What is the SMILES notation for [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
The canonical SMILES for [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate is Cc1cc(NC(=O)COC(=O)c2ccc(-n3cccn3)cc2)ccc1N1CCCC1.
What is the InChIKey of [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
The InChIKey is SKUHYUJVRVSOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-17-15-19(7-10-21(17)26-12-2-3-13-26)25-22(28)16-30-23(29)18-5-8-20(9-6-18)27-14-4-11-24-27/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,25,28).
What are the key properties of [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate has a molecular weight of 404.47 g/mol, XLogP of 3.58, 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-pyrazol-1-ylbenzoate is sourced from PubChem (CID 9474013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).