tert-butyl 3-(5-methylpyrazol-1-yl)propanoate

C11H18N2O2 — CID 116662728

IUPACtert-butyl 3-(5-methylpyrazol-1-yl)propanoate
SMILESCc1ccnn1CCC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O2/c1-9-5-7-12-13(9)8-6-10(14)15-11(2,3)4/h5,7H,6,8H2,1-4H3
InChIKeyHBMVHLWAXDIGAT-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.92
Rot. Bonds3

About tert-butyl 3-(5-methylpyrazol-1-yl)propanoate

tert-butyl 3-(5-methylpyrazol-1-yl)propanoate (PubChem CID 116662728) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is tert-butyl 3-(5-methylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-methylpyrazol-1-yl)propanoate
PubChem CID116662728
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nametert-butyl 3-(5-methylpyrazol-1-yl)propanoate
SMILESCc1ccnn1CCC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O2/c1-9-5-7-12-13(9)8-6-10(14)15-11(2,3)4/h5,7H,6,8H2,1-4H3
InChIKeyHBMVHLWAXDIGAT-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyethyl)-3-(5-methylpyrazol-1-yl)propanamide
CID 19569997
tert-butyl 3-(4-oxo-1-pyridinyl)propanoate
CID 116662692
1-amino-2-methyl-4-(5-methylpyrazol-1-yl)butan-2-ol
CID 64818780
ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate
CID 19084979
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(5-methylpyrazol-1-yl)propanoate
CID 19294025
2-(5-methylpyrazol-1-yl)acetic acid
CID 7018400
tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate
CID 176986802
2-amino-2-methyl-6-(5-methylpyrazol-1-yl)hexan-1-ol
CID 64810939
2-(5-methylpyrazol-1-yl)acetyl iodide
CID 146992843
tert-butyl 3-pyridin-4-ylsulfanylpropanoate
CID 116662596
tert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine
CID 158129543
tert-butyl 3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]propanoate
CID 114394122

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-methylpyrazol-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(5-methylpyrazol-1-yl)propanoate (CID 116662728) is tert-butyl 3-(5-methylpyrazol-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(5-methylpyrazol-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(5-methylpyrazol-1-yl)propanoate is Cc1ccnn1CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(5-methylpyrazol-1-yl)propanoate?
The InChIKey is HBMVHLWAXDIGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-9-5-7-12-13(9)8-6-10(14)15-11(2,3)4/h5,7H,6,8H2,1-4H3.
What are the key properties of tert-butyl 3-(5-methylpyrazol-1-yl)propanoate?
tert-butyl 3-(5-methylpyrazol-1-yl)propanoate has a molecular weight of 210.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-methylpyrazol-1-yl)propanoate is sourced from PubChem (CID 116662728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).