[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate

C13H22N4O3 — CID 62111923

IUPAC[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate
SMILESCC(C)CCNC(=O)C(C)OC(=O)Cn1ccc(N)n1
InChIInChI=1S/C13H22N4O3/c1-9(2)4-6-15-13(19)10(3)20-12(18)8-17-7-5-11(14)16-17/h5,7,9-10H,4,6,8H2,1-3H3,(H2,14,16)(H,15,19)
InChIKeyLEQYWBGVZCJDJH-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.56
Rot. Bonds7

About [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate

[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate (PubChem CID 62111923) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Name[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate
PubChem CID62111923
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate
SMILESCC(C)CCNC(=O)C(C)OC(=O)Cn1ccc(N)n1
InChIInChI=1S/C13H22N4O3/c1-9(2)4-6-15-13(19)10(3)20-12(18)8-17-7-5-11(14)16-17/h5,7,9-10H,4,6,8H2,1-3H3,(H2,14,16)(H,15,19)
InChIKeyLEQYWBGVZCJDJH-UHFFFAOYSA-N
XLogP0.56
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate
CID 62114107
2-[2-(3-aminopyrazol-1-yl)acetyl]oxypropanoic acid
CID 62111762
(1-oxo-1-piperidin-1-ylpropan-2-yl) 2-(3-aminopyrazol-1-yl)acetate
CID 62112249
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(3-aminopyrazol-1-yl)acetate
CID 55035689
2-(3-aminopyrazol-1-yl)-N-(3-phenylbutyl)acetamide
CID 62986610
2-(3-aminopyrazol-1-yl)-N-(4-hydroxybutan-2-yl)acetamide
CID 83176621
2-(3-aminopyrazol-1-yl)-N-methylacetamide
CID 60783095
2-[[2-(3-aminopyrazol-1-yl)acetyl]amino]propanamide
CID 62101706
2-(3-aminopyrazol-1-yl)-N-hexan-2-ylacetamide
CID 62197855
octyl 2-(3-aminopyrazol-1-yl)acetate
CID 62113086
2-(3-aminopyrazol-1-yl)-N-(2-ethylhexyl)acetamide
CID 114004545
[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 60719924

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate?
The IUPAC name of [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate (CID 62111923) is [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate.
What is the SMILES notation for [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate?
The canonical SMILES for [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate is CC(C)CCNC(=O)C(C)OC(=O)Cn1ccc(N)n1.
What is the InChIKey of [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate?
The InChIKey is LEQYWBGVZCJDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-9(2)4-6-15-13(19)10(3)20-12(18)8-17-7-5-11(14)16-17/h5,7,9-10H,4,6,8H2,1-3H3,(H2,14,16)(H,15,19).
What are the key properties of [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate?
[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate has a molecular weight of 282.34 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 62111923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).