ethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate

C13H23N3O2 — CID 114270845

IUPACethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate
SMILESCCOC(=O)C(C)NC(Cn1cccn1)C(C)C
InChIInChI=1S/C13H23N3O2/c1-5-18-13(17)11(4)15-12(10(2)3)9-16-8-6-7-14-16/h6-8,10-12,15H,5,9H2,1-4H3
InChIKeyBQDPVXYSOLNZAS-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.45
Rot. Bonds7

About ethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate

ethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate (PubChem CID 114270845) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is ethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate
PubChem CID114270845
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nameethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate
SMILESCCOC(=O)C(C)NC(Cn1cccn1)C(C)C
InChIInChI=1S/C13H23N3O2/c1-5-18-13(17)11(4)15-12(10(2)3)9-16-8-6-7-14-16/h6-8,10-12,15H,5,9H2,1-4H3
InChIKeyBQDPVXYSOLNZAS-UHFFFAOYSA-N
XLogP1.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-bromo-3-pyrazol-1-ylpropanoate
CID 134975467
methyl (2R)-2-methyl-3-pyrazol-1-ylpropanoate
CID 42574632
ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate
CID 55144911
methyl 2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]propanoate
CID 61499693
ethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate
CID 56805806
ethyl 2-(methylamino)-3-pyrazol-1-ylbutanoate
CID 165475420
ethyl (2S)-2-(propan-2-ylamino)propanoate
CID 45086712
2,2-difluoro-3-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propan-1-ol
CID 114270884
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-pyrazol-1-ylacetamide
CID 79252208
ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 137462840
methyl 3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoate
CID 43623190
methyl 2-phenyl-3-pyrazol-1-ylpropanoate
CID 64567255

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate (CID 114270845) is ethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate is CCOC(=O)C(C)NC(Cn1cccn1)C(C)C.
What is the InChIKey of ethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate?
The InChIKey is BQDPVXYSOLNZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-18-13(17)11(4)15-12(10(2)3)9-16-8-6-7-14-16/h6-8,10-12,15H,5,9H2,1-4H3.
What are the key properties of ethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate?
ethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate has a molecular weight of 253.35 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate is sourced from PubChem (CID 114270845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).