[1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate

C13H21N3O3 — CID 46693401

IUPAC[1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)NC(C)(C)C)cnn1C
InChIInChI=1S/C13H21N3O3/c1-8-10(7-14-16(8)6)12(18)19-9(2)11(17)15-13(3,4)5/h7,9H,1-6H3,(H,15,17)
InChIKeyVRTHLKNYMMLNKW-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.19
Rot. Bonds3

About [1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate

[1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate (PubChem CID 46693401) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
PubChem CID46693401
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name[1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)NC(C)(C)C)cnn1C
InChIInChI=1S/C13H21N3O3/c1-8-10(7-14-16(8)6)12(18)19-9(2)11(17)15-13(3,4)5/h7,9H,1-6H3,(H,15,17)
InChIKeyVRTHLKNYMMLNKW-UHFFFAOYSA-N
XLogP1.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(cycloheptylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
CID 47017814
[(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
CID 30179086
tert-butyl 1,5-dimethylpyrazole-4-carboxylate
CID 63897009
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 8888440
[phenyl(pyridin-4-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate
CID 51097573
[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 46619687
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
CID 46527957
[1-(tert-butylamino)-1-oxopropan-2-yl] 2,6-dimethylquinoline-4-carboxylate
CID 18091676
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728350
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-amino-6-bromopyrazine-2-carboxylate
CID 95788283
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
CID 8937877
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569684

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate (CID 46693401) is [1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate is Cc1c(C(=O)OC(C)C(=O)NC(C)(C)C)cnn1C.
What is the InChIKey of [1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is VRTHLKNYMMLNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8-10(7-14-16(8)6)12(18)19-9(2)11(17)15-13(3,4)5/h7,9H,1-6H3,(H,15,17).
What are the key properties of [1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate?
[1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 46693401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).