ethyl 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobutanoate

C13H21N3O3 — CID 113226291

IUPACethyl 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C13H21N3O3/c1-5-19-12(18)7-6-11(17)14-10-8-9(15-16-10)13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,15,16,17)
InChIKeyABWXOXHKDMYGRI-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.99
Rot. Bonds5

About ethyl 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobutanoate

ethyl 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobutanoate (PubChem CID 113226291) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobutanoate
PubChem CID113226291
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nameethyl 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C13H21N3O3/c1-5-19-12(18)7-6-11(17)14-10-8-9(15-16-10)13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,15,16,17)
InChIKeyABWXOXHKDMYGRI-UHFFFAOYSA-N
XLogP1.99
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-tert-butyl-1H-pyrazol-3-yl)hexanamide
CID 47343717
N-(5-tert-butyl-1H-pyrazol-3-yl)-3-propoxypropanamide
CID 113433784
N-(5-tert-butyl-1H-pyrazol-3-yl)heptanamide
CID 113226294
N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloropentanamide
CID 104617741
3-amino-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methylbutanamide
CID 113433629
2-acetamido-N-(5-tert-butyl-1H-pyrazol-3-yl)acetamide
CID 112686897
2-amino-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-ethylbutanamide
CID 104618583
N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(propan-2-ylamino)propanamide
CID 104618617
N-(5-tert-butyl-1H-pyrazol-3-yl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 55977589
2-(4-aminophenoxy)-N-(5-tert-butyl-1H-pyrazol-3-yl)acetamide
CID 104616360
3-amino-N-(5-tert-butyl-1H-pyrazol-3-yl)-4,4-dimethylpentanamide
CID 104618523
2-hydroxyethyl N-(5-tert-butyl-1H-pyrazol-3-yl)carbamate
CID 104621843

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobutanoate (CID 113226291) is ethyl 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of ethyl 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobutanoate?
The InChIKey is ABWXOXHKDMYGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-5-19-12(18)7-6-11(17)14-10-8-9(15-16-10)13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,15,16,17).
What are the key properties of ethyl 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobutanoate?
ethyl 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobutanoate has a molecular weight of 267.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 113226291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).