methyl 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoate

C12H15N3O2S — CID 43725042

IUPACmethyl 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1ccn[nH]1)c1cccs1
InChIInChI=1S/C12H15N3O2S/c1-17-12(16)7-10(11-3-2-6-18-11)13-8-9-4-5-14-15-9/h2-6,10,13H,7-8H2,1H3,(H,14,15)
InChIKeyNBUSZULSJCVMTG-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.87
Rot. Bonds6

About methyl 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoate

methyl 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoate (PubChem CID 43725042) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is methyl 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoate
PubChem CID43725042
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Namemethyl 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1ccn[nH]1)c1cccs1
InChIInChI=1S/C12H15N3O2S/c1-17-12(16)7-10(11-3-2-6-18-11)13-8-9-4-5-14-15-9/h2-6,10,13H,7-8H2,1H3,(H,14,15)
InChIKeyNBUSZULSJCVMTG-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoate (CID 43725042) is methyl 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoate is COC(=O)CC(NCc1ccn[nH]1)c1cccs1.
What is the InChIKey of methyl 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoate?
The InChIKey is NBUSZULSJCVMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-17-12(16)7-10(11-3-2-6-18-11)13-8-9-4-5-14-15-9/h2-6,10,13H,7-8H2,1H3,(H,14,15).
What are the key properties of methyl 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoate?
methyl 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoate has a molecular weight of 265.34 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 43725042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).