ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate

C12H19N3O4 — CID 130300143

IUPACethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C12H19N3O4/c1-5-18-11(17)8-6-14-15(10(8)13)7-9(16)19-12(2,3)4/h6H,5,7,13H2,1-4H3
InChIKeyBPXRHYHZZMNQMM-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.98
Rot. Bonds4

About ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate

ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate (PubChem CID 130300143) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
PubChem CID130300143
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Nameethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C12H19N3O4/c1-5-18-11(17)8-6-14-15(10(8)13)7-9(16)19-12(2,3)4/h6H,5,7,13H2,1-4H3
InChIKeyBPXRHYHZZMNQMM-UHFFFAOYSA-N
XLogP0.98
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-amino-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 43145818
tert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate
CID 68926068
ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 165139780
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
ethyl 5-amino-1-(3-methoxypropyl)pyrazole-4-carboxylate
CID 67020934
ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 778101
ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate
CID 169254020
ethyl 5-amino-1-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylate
CID 68707711
ethane;ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 144730846
tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate
CID 169448587
ethyl 5-amino-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate
CID 121305827
ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate
CID 692270

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate (CID 130300143) is ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(=O)OC(C)(C)C)c1N.
What is the InChIKey of ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate?
The InChIKey is BPXRHYHZZMNQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-5-18-11(17)8-6-14-15(10(8)13)7-9(16)19-12(2,3)4/h6H,5,7,13H2,1-4H3.
What are the key properties of ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 130300143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).