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

C9H15N3O2 — CID 43663732

IUPACmethyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1cn[nH]c1C
InChIInChI=1S/C9H15N3O2/c1-7-8(6-11-12-7)5-10-4-3-9(13)14-2/h6,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyILWYHEKWJZZWCW-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.37
Rot. Bonds5

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

methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate (PubChem CID 43663732) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate
PubChem CID43663732
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namemethyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1cn[nH]c1C
InChIInChI=1S/C9H15N3O2/c1-7-8(6-11-12-7)5-10-4-3-9(13)14-2/h6,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyILWYHEKWJZZWCW-UHFFFAOYSA-N
XLogP0.37
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate?
The IUPAC name of methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate (CID 43663732) is methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate?
The canonical SMILES for methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate is COC(=O)CCNCc1cn[nH]c1C.
What is the InChIKey of methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate?
The InChIKey is ILWYHEKWJZZWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-7-8(6-11-12-7)5-10-4-3-9(13)14-2/h6,10H,3-5H2,1-2H3,(H,11,12).
What are the key properties of methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate?
methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate has a molecular weight of 197.24 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate is sourced from PubChem (CID 43663732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).