methyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate

C11H19N3O2 — CID 60780023

IUPACmethyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate
SMILESCOC(=O)C(NCc1cn[nH]c1C)C(C)C
InChIInChI=1S/C11H19N3O2/c1-7(2)10(11(15)16-4)12-5-9-6-13-14-8(9)3/h6-7,10,12H,5H2,1-4H3,(H,13,14)
InChIKeyDKLYDBPNJJUJNS-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.01
Rot. Bonds5

About methyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate

methyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate (PubChem CID 60780023) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate
PubChem CID60780023
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Namemethyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate
SMILESCOC(=O)C(NCc1cn[nH]c1C)C(C)C
InChIInChI=1S/C11H19N3O2/c1-7(2)10(11(15)16-4)12-5-9-6-13-14-8(9)3/h6-7,10,12H,5H2,1-4H3,(H,13,14)
InChIKeyDKLYDBPNJJUJNS-UHFFFAOYSA-N
XLogP1.01
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate (CID 60780023) is methyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate is COC(=O)C(NCc1cn[nH]c1C)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate?
The InChIKey is DKLYDBPNJJUJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-7(2)10(11(15)16-4)12-5-9-6-13-14-8(9)3/h6-7,10,12H,5H2,1-4H3,(H,13,14).
What are the key properties of methyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate?
methyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate has a molecular weight of 225.29 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate is sourced from PubChem (CID 60780023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).