methyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate

C13H22N4O3 — CID 61110278

IUPACmethyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)Cn1cc(N)cn1
InChIInChI=1S/C13H22N4O3/c1-10(2)7-16(5-4-13(19)20-3)12(18)9-17-8-11(14)6-15-17/h6,8,10H,4-5,7,9,14H2,1-3H3
InChIKeyRMBNWDQJKYVDLG-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.51
Rot. Bonds7

About methyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate

methyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate (PubChem CID 61110278) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate
PubChem CID61110278
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Namemethyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)Cn1cc(N)cn1
InChIInChI=1S/C13H22N4O3/c1-10(2)7-16(5-4-13(19)20-3)12(18)9-17-8-11(14)6-15-17/h6,8,10H,4-5,7,9,14H2,1-3H3
InChIKeyRMBNWDQJKYVDLG-UHFFFAOYSA-N
XLogP0.51
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate (CID 61110278) is methyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)Cn1cc(N)cn1.
What is the InChIKey of methyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate?
The InChIKey is RMBNWDQJKYVDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-10(2)7-16(5-4-13(19)20-3)12(18)9-17-8-11(14)6-15-17/h6,8,10H,4-5,7,9,14H2,1-3H3.
What are the key properties of methyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate?
methyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate has a molecular weight of 282.34 g/mol, XLogP of 0.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 61110278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).