[1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate

C13H21N3O3 — CID 55562628

IUPAC[1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OC(C)C(=O)N(C)C)n1
InChIInChI=1S/C13H21N3O3/c1-9-8-10(2)16(14-9)7-6-12(17)19-11(3)13(18)15(4)5/h8,11H,6-7H2,1-5H3
InChIKeyVAYPOUNVRQOCCO-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.91
Rot. Bonds5

About [1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate

[1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 55562628) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is [1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID55562628
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name[1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OC(C)C(=O)N(C)C)n1
InChIInChI=1S/C13H21N3O3/c1-9-8-10(2)16(14-9)7-6-12(17)19-11(3)13(18)15(4)5/h8,11H,6-7H2,1-5H3
InChIKeyVAYPOUNVRQOCCO-UHFFFAOYSA-N
XLogP0.91
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55506736
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55506427
2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid
CID 60830854
3-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide
CID 43572951
methyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]propanoate
CID 60727791
3-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxypropyl)propanamide
CID 43418241
[2-(carbamoylamino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 30237813
2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-(2-methylpropyl)amino]acetic acid
CID 63072604
3-(3,5-dimethylpyrazol-1-yl)-N-(3-hydroxypropyl)-N-methylpropanamide
CID 114230520
3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55568167
(2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562950
2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate
CID 134460631

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of [1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (CID 55562628) is [1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for [1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for [1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is Cc1cc(C)n(CCC(=O)OC(C)C(=O)N(C)C)n1.
What is the InChIKey of [1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is VAYPOUNVRQOCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9-8-10(2)16(14-9)7-6-12(17)19-11(3)13(18)15(4)5/h8,11H,6-7H2,1-5H3.
What are the key properties of [1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
[1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 267.33 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 55562628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).