methyl 2-(1,5-dimethylpyrazol-4-yl)-2-(prop-2-ynylamino)acetate

C11H15N3O2 — CID 79583513

IUPACmethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OC)c1cnn(C)c1C
InChIInChI=1S/C11H15N3O2/c1-5-6-12-10(11(15)16-4)9-7-13-14(3)8(9)2/h1,7,10,12H,6H2,2-4H3
InChIKeyZEQOIBAEGGEPTP-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.17
Rot. Bonds4

About methyl 2-(1,5-dimethylpyrazol-4-yl)-2-(prop-2-ynylamino)acetate

methyl 2-(1,5-dimethylpyrazol-4-yl)-2-(prop-2-ynylamino)acetate (PubChem CID 79583513) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 2-(1,5-dimethylpyrazol-4-yl)-2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(prop-2-ynylamino)acetate
PubChem CID79583513
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Namemethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OC)c1cnn(C)c1C
InChIInChI=1S/C11H15N3O2/c1-5-6-12-10(11(15)16-4)9-7-13-14(3)8(9)2/h1,7,10,12H,6H2,2-4H3
InChIKeyZEQOIBAEGGEPTP-UHFFFAOYSA-N
XLogP0.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,5-dimethylpyrazol-4-yl)-2-(prop-2-ynylamino)acetate?
The IUPAC name of methyl 2-(1,5-dimethylpyrazol-4-yl)-2-(prop-2-ynylamino)acetate (CID 79583513) is methyl 2-(1,5-dimethylpyrazol-4-yl)-2-(prop-2-ynylamino)acetate.
What is the SMILES notation for methyl 2-(1,5-dimethylpyrazol-4-yl)-2-(prop-2-ynylamino)acetate?
The canonical SMILES for methyl 2-(1,5-dimethylpyrazol-4-yl)-2-(prop-2-ynylamino)acetate is C#CCNC(C(=O)OC)c1cnn(C)c1C.
What is the InChIKey of methyl 2-(1,5-dimethylpyrazol-4-yl)-2-(prop-2-ynylamino)acetate?
The InChIKey is ZEQOIBAEGGEPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-5-6-12-10(11(15)16-4)9-7-13-14(3)8(9)2/h1,7,10,12H,6H2,2-4H3.
What are the key properties of methyl 2-(1,5-dimethylpyrazol-4-yl)-2-(prop-2-ynylamino)acetate?
methyl 2-(1,5-dimethylpyrazol-4-yl)-2-(prop-2-ynylamino)acetate has a molecular weight of 221.26 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,5-dimethylpyrazol-4-yl)-2-(prop-2-ynylamino)acetate is sourced from PubChem (CID 79583513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).