[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate

C20H27N3O3 — CID 55531501

IUPAC[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)NCCc2ccc(C(C)C)cc2)n[nH]1
InChIInChI=1S/C20H27N3O3/c1-4-5-17-12-18(23-22-17)20(25)26-13-19(24)21-11-10-15-6-8-16(9-7-15)14(2)3/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyYBGUXULBNKMVQE-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.00
Rot. Bonds9

About [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate (PubChem CID 55531501) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate
PubChem CID55531501
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)NCCc2ccc(C(C)C)cc2)n[nH]1
InChIInChI=1S/C20H27N3O3/c1-4-5-17-12-18(23-22-17)20(25)26-13-19(24)21-11-10-15-6-8-16(9-7-15)14(2)3/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyYBGUXULBNKMVQE-UHFFFAOYSA-N
XLogP3.00
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55546952
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(4-fluorophenyl)acetate
CID 9198812
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-methoxybenzoate
CID 9011270
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-fluoro-4-methoxybenzoate
CID 40666503
2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate
CID 60554709
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927617
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 9286255
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate
CID 9199295
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9490700
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 55424719
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209221
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2357999

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate (CID 55531501) is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate is CCCc1cc(C(=O)OCC(=O)NCCc2ccc(C(C)C)cc2)n[nH]1.
What is the InChIKey of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The InChIKey is YBGUXULBNKMVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-4-5-17-12-18(23-22-17)20(25)26-13-19(24)21-11-10-15-6-8-16(9-7-15)14(2)3/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate?
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 55531501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).