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

C13H17N3O2S — CID 43787200

IUPACmethyl 2-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate
SMILESCOC(=O)C(C)(C)NCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C13H17N3O2S/c1-13(2,12(17)18-3)14-7-9-8-15-16-11(9)10-5-4-6-19-10/h4-6,8,14H,7H2,1-3H3,(H,15,16)
InChIKeySHSFJTHTGLFXJO-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.18
Rot. Bonds5

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

methyl 2-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate (PubChem CID 43787200) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is methyl 2-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate
PubChem CID43787200
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Namemethyl 2-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate
SMILESCOC(=O)C(C)(C)NCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C13H17N3O2S/c1-13(2,12(17)18-3)14-7-9-8-15-16-11(9)10-5-4-6-19-10/h4-6,8,14H,7H2,1-3H3,(H,15,16)
InChIKeySHSFJTHTGLFXJO-UHFFFAOYSA-N
XLogP2.18
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate?
The IUPAC name of methyl 2-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate (CID 43787200) is methyl 2-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate is COC(=O)C(C)(C)NCc1cn[nH]c1-c1cccs1.
What is the InChIKey of methyl 2-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate?
The InChIKey is SHSFJTHTGLFXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-13(2,12(17)18-3)14-7-9-8-15-16-11(9)10-5-4-6-19-10/h4-6,8,14H,7H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate?
methyl 2-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate has a molecular weight of 279.37 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate is sourced from PubChem (CID 43787200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).