methyl 3-(1,5-dimethylpyrazol-3-yl)-2,2-dimethylpropanoate

C11H18N2O2 — CID 178046551

IUPACmethyl 3-(1,5-dimethylpyrazol-3-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cc(C)n(C)n1
InChIInChI=1S/C11H18N2O2/c1-8-6-9(12-13(8)4)7-11(2,3)10(14)15-5/h6H,7H2,1-5H3
InChIKeyXKLOYBGGTBQBMS-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.47
Rot. Bonds3

About methyl 3-(1,5-dimethylpyrazol-3-yl)-2,2-dimethylpropanoate

methyl 3-(1,5-dimethylpyrazol-3-yl)-2,2-dimethylpropanoate (PubChem CID 178046551) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is methyl 3-(1,5-dimethylpyrazol-3-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1,5-dimethylpyrazol-3-yl)-2,2-dimethylpropanoate
PubChem CID178046551
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Namemethyl 3-(1,5-dimethylpyrazol-3-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cc(C)n(C)n1
InChIInChI=1S/C11H18N2O2/c1-8-6-9(12-13(8)4)7-11(2,3)10(14)15-5/h6H,7H2,1-5H3
InChIKeyXKLOYBGGTBQBMS-UHFFFAOYSA-N
XLogP1.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,5-dimethylpyrazol-3-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(1,5-dimethylpyrazol-3-yl)-2,2-dimethylpropanoate (CID 178046551) is methyl 3-(1,5-dimethylpyrazol-3-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(1,5-dimethylpyrazol-3-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(1,5-dimethylpyrazol-3-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1cc(C)n(C)n1.
What is the InChIKey of methyl 3-(1,5-dimethylpyrazol-3-yl)-2,2-dimethylpropanoate?
The InChIKey is XKLOYBGGTBQBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-8-6-9(12-13(8)4)7-11(2,3)10(14)15-5/h6H,7H2,1-5H3.
What are the key properties of methyl 3-(1,5-dimethylpyrazol-3-yl)-2,2-dimethylpropanoate?
methyl 3-(1,5-dimethylpyrazol-3-yl)-2,2-dimethylpropanoate has a molecular weight of 210.28 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,5-dimethylpyrazol-3-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 178046551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).