methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanoate

C13H23N3O2 — CID 43383218

IUPACmethyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanoate
SMILESCOC(=O)C(NCc1c(C)nn(C)c1C)C(C)C
InChIInChI=1S/C13H23N3O2/c1-8(2)12(13(17)18-6)14-7-11-9(3)15-16(5)10(11)4/h8,12,14H,7H2,1-6H3
InChIKeyYGQZQNORTRLYIW-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.32
Rot. Bonds5

About methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanoate

methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanoate (PubChem CID 43383218) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanoate
PubChem CID43383218
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namemethyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanoate
SMILESCOC(=O)C(NCc1c(C)nn(C)c1C)C(C)C
InChIInChI=1S/C13H23N3O2/c1-8(2)12(13(17)18-6)14-7-11-9(3)15-16(5)10(11)4/h8,12,14H,7H2,1-6H3
InChIKeyYGQZQNORTRLYIW-UHFFFAOYSA-N
XLogP1.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanoate (CID 43383218) is methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanoate is COC(=O)C(NCc1c(C)nn(C)c1C)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanoate?
The InChIKey is YGQZQNORTRLYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-8(2)12(13(17)18-6)14-7-11-9(3)15-16(5)10(11)4/h8,12,14H,7H2,1-6H3.
What are the key properties of methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanoate?
methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanoate has a molecular weight of 253.35 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanoate is sourced from PubChem (CID 43383218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).