tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate

C12H20N2O2 — CID 135157747

IUPACtert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate
SMILESCc1ccn(C(C)(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H20N2O2/c1-9-7-8-14(13-9)12(5,6)10(15)16-11(2,3)4/h7-8H,1-6H3
InChIKeyZCZVCFGFNFIQTK-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate

tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate (PubChem CID 135157747) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate
PubChem CID135157747
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nametert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate
SMILESCc1ccn(C(C)(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H20N2O2/c1-9-7-8-14(13-9)12(5,6)10(15)16-11(2,3)4/h7-8H,1-6H3
InChIKeyZCZVCFGFNFIQTK-UHFFFAOYSA-N
XLogP2.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate?
The IUPAC name of tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate (CID 135157747) is tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate is Cc1ccn(C(C)(C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate?
The InChIKey is ZCZVCFGFNFIQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9-7-8-14(13-9)12(5,6)10(15)16-11(2,3)4/h7-8H,1-6H3.
What are the key properties of tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate?
tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate has a molecular weight of 224.30 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate is sourced from PubChem (CID 135157747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).