[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate

C12H20N4O3 — CID 66125389

IUPAC[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCCCNC(=O)C(C)OC(=O)c1c(N)c(C)nn1C
InChIInChI=1S/C12H20N4O3/c1-5-6-14-11(17)8(3)19-12(18)10-9(13)7(2)15-16(10)4/h8H,5-6,13H2,1-4H3,(H,14,17)
InChIKeyZUPJGIRQSDXROY-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.38
Rot. Bonds5

About [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate

[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 66125389) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate
PubChem CID66125389
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCCCNC(=O)C(C)OC(=O)c1c(N)c(C)nn1C
InChIInChI=1S/C12H20N4O3/c1-5-6-14-11(17)8(3)19-12(18)10-9(13)7(2)15-16(10)4/h8H,5-6,13H2,1-4H3,(H,14,17)
InChIKeyZUPJGIRQSDXROY-UHFFFAOYSA-N
XLogP0.38
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66123847
(1-oxo-1-piperidin-1-ylpropan-2-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66124225
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
CID 66124501
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate
CID 61323051
[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66125383
2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66125010
[1-(ethylamino)-1-oxopropan-2-yl] 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate
CID 61323327
2-ethoxyethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66124995
4-amino-N,1,3-trimethyl-N-(2-methylbutyl)pyrazole-5-carboxamide
CID 66122221
4-amino-N-(1-methoxypropan-2-yl)-N,1,3-trimethylpyrazole-5-carboxamide
CID 66124373
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate
CID 61322206
4-amino-1,3-dimethyl-N-(5-methylhexyl)pyrazole-5-carboxamide
CID 113287247

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate (CID 66125389) is [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate is CCCNC(=O)C(C)OC(=O)c1c(N)c(C)nn1C.
What is the InChIKey of [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is ZUPJGIRQSDXROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-5-6-14-11(17)8(3)19-12(18)10-9(13)7(2)15-16(10)4/h8H,5-6,13H2,1-4H3,(H,14,17).
What are the key properties of [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate?
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 66125389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).