[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate

C12H20N4O3 — CID 66125383

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)OCC(=O)NCC(C)C)c1N
InChIInChI=1S/C12H20N4O3/c1-7(2)5-14-9(17)6-19-12(18)11-10(13)8(3)15-16(11)4/h7H,5-6,13H2,1-4H3,(H,14,17)
InChIKeyJNKXMOGRFLNYBS-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.24
Rot. Bonds5

About [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate

[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 66125383) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate
PubChem CID66125383
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)OCC(=O)NCC(C)C)c1N
InChIInChI=1S/C12H20N4O3/c1-7(2)5-14-9(17)6-19-12(18)11-10(13)8(3)15-16(11)4/h7H,5-6,13H2,1-4H3,(H,14,17)
InChIKeyJNKXMOGRFLNYBS-UHFFFAOYSA-N
XLogP0.24
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 ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate (CID 66125383) is [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate is Cc1nn(C)c(C(=O)OCC(=O)NCC(C)C)c1N.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is JNKXMOGRFLNYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-7(2)5-14-9(17)6-19-12(18)11-10(13)8(3)15-16(11)4/h7H,5-6,13H2,1-4H3,(H,14,17).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate?
[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 66125383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).