tert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate

C12H18N2O3 — CID 166705249

IUPACtert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate
SMILESCn1ccc(C(=O)CCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)6-5-10(15)9-7-8-14(4)13-9/h7-8H,5-6H2,1-4H3
InChIKeyFDBFSFOTHHIYGW-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.72
Rot. Bonds4

About tert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate

tert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate (PubChem CID 166705249) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate
PubChem CID166705249
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nametert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate
SMILESCn1ccc(C(=O)CCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)6-5-10(15)9-7-8-14(4)13-9/h7-8H,5-6H2,1-4H3
InChIKeyFDBFSFOTHHIYGW-UHFFFAOYSA-N
XLogP1.72
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate?
The IUPAC name of tert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate (CID 166705249) is tert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate is Cn1ccc(C(=O)CCC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate?
The InChIKey is FDBFSFOTHHIYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)6-5-10(15)9-7-8-14(4)13-9/h7-8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate?
tert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate has a molecular weight of 238.29 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate is sourced from PubChem (CID 166705249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).