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

C12H15N3O2S — CID 43774742

IUPACmethyl 3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C12H15N3O2S/c1-17-11(16)4-5-13-7-9-8-14-15-12(9)10-3-2-6-18-10/h2-3,6,8,13H,4-5,7H2,1H3,(H,14,15)
InChIKeyJDNRJUIPWIEVNO-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.79
Rot. Bonds6

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

methyl 3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate (PubChem CID 43774742) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is methyl 3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate
PubChem CID43774742
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Namemethyl 3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C12H15N3O2S/c1-17-11(16)4-5-13-7-9-8-14-15-12(9)10-3-2-6-18-10/h2-3,6,8,13H,4-5,7H2,1H3,(H,14,15)
InChIKeyJDNRJUIPWIEVNO-UHFFFAOYSA-N
XLogP1.79
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate?
The IUPAC name of methyl 3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate (CID 43774742) is methyl 3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate?
The canonical SMILES for methyl 3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate is COC(=O)CCNCc1cn[nH]c1-c1cccs1.
What is the InChIKey of methyl 3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate?
The InChIKey is JDNRJUIPWIEVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-17-11(16)4-5-13-7-9-8-14-15-12(9)10-3-2-6-18-10/h2-3,6,8,13H,4-5,7H2,1H3,(H,14,15).
What are the key properties of methyl 3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate?
methyl 3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate has a molecular weight of 265.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate is sourced from PubChem (CID 43774742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).