methyl 3-(1H-pyrazol-5-ylmethylamino)propanoate

C8H13N3O2 — CID 43662540

IUPACmethyl 3-(1H-pyrazol-5-ylmethylamino)propanoate
SMILESCOC(=O)CCNCc1ccn[nH]1
InChIInChI=1S/C8H13N3O2/c1-13-8(12)3-4-9-6-7-2-5-10-11-7/h2,5,9H,3-4,6H2,1H3,(H,10,11)
InChIKeyOXYUNGNXFYDKGA-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.06
Rot. Bonds5

About methyl 3-(1H-pyrazol-5-ylmethylamino)propanoate

methyl 3-(1H-pyrazol-5-ylmethylamino)propanoate (PubChem CID 43662540) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 3-(1H-pyrazol-5-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-pyrazol-5-ylmethylamino)propanoate
PubChem CID43662540
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Namemethyl 3-(1H-pyrazol-5-ylmethylamino)propanoate
SMILESCOC(=O)CCNCc1ccn[nH]1
InChIInChI=1S/C8H13N3O2/c1-13-8(12)3-4-9-6-7-2-5-10-11-7/h2,5,9H,3-4,6H2,1H3,(H,10,11)
InChIKeyOXYUNGNXFYDKGA-UHFFFAOYSA-N
XLogP0.06
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.06
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-(1H-pyrazol-5-ylmethylamino)propanoate?
The IUPAC name of methyl 3-(1H-pyrazol-5-ylmethylamino)propanoate (CID 43662540) is methyl 3-(1H-pyrazol-5-ylmethylamino)propanoate.
What is the SMILES notation for methyl 3-(1H-pyrazol-5-ylmethylamino)propanoate?
The canonical SMILES for methyl 3-(1H-pyrazol-5-ylmethylamino)propanoate is COC(=O)CCNCc1ccn[nH]1.
What is the InChIKey of methyl 3-(1H-pyrazol-5-ylmethylamino)propanoate?
The InChIKey is OXYUNGNXFYDKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-13-8(12)3-4-9-6-7-2-5-10-11-7/h2,5,9H,3-4,6H2,1H3,(H,10,11).
What are the key properties of methyl 3-(1H-pyrazol-5-ylmethylamino)propanoate?
methyl 3-(1H-pyrazol-5-ylmethylamino)propanoate has a molecular weight of 183.21 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-pyrazol-5-ylmethylamino)propanoate is sourced from PubChem (CID 43662540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).