tert-butyl 2-(4-formylpyrazol-1-yl)acetate

C10H14N2O3 — CID 88975469

IUPACtert-butyl 2-(4-formylpyrazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1cc(C=O)cn1
InChIInChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)6-12-5-8(7-13)4-11-12/h4-5,7H,6H2,1-3H3
InChIKeySJNAMOCXEOEILI-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.04
Rot. Bonds3

About tert-butyl 2-(4-formylpyrazol-1-yl)acetate

tert-butyl 2-(4-formylpyrazol-1-yl)acetate (PubChem CID 88975469) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is tert-butyl 2-(4-formylpyrazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-formylpyrazol-1-yl)acetate
PubChem CID88975469
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Nametert-butyl 2-(4-formylpyrazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1cc(C=O)cn1
InChIInChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)6-12-5-8(7-13)4-11-12/h4-5,7H,6H2,1-3H3
InChIKeySJNAMOCXEOEILI-UHFFFAOYSA-N
XLogP1.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-formylpyrazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(4-formylpyrazol-1-yl)acetate (CID 88975469) is tert-butyl 2-(4-formylpyrazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(4-formylpyrazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(4-formylpyrazol-1-yl)acetate is CC(C)(C)OC(=O)Cn1cc(C=O)cn1.
What is the InChIKey of tert-butyl 2-(4-formylpyrazol-1-yl)acetate?
The InChIKey is SJNAMOCXEOEILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)6-12-5-8(7-13)4-11-12/h4-5,7H,6H2,1-3H3.
What are the key properties of tert-butyl 2-(4-formylpyrazol-1-yl)acetate?
tert-butyl 2-(4-formylpyrazol-1-yl)acetate has a molecular weight of 210.23 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-formylpyrazol-1-yl)acetate is sourced from PubChem (CID 88975469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).