tert-butyl 2-(3-formyl-5-methylpyrazol-1-yl)benzoate

C16H18N2O3 — CID 53396418

IUPACtert-butyl 2-(3-formyl-5-methylpyrazol-1-yl)benzoate
SMILESCc1cc(C=O)nn1-c1ccccc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H18N2O3/c1-11-9-12(10-19)17-18(11)14-8-6-5-7-13(14)15(20)21-16(2,3)4/h5-10H,1-4H3
InChIKeyXVZYKUUYTNMBIZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl 2-(3-formyl-5-methylpyrazol-1-yl)benzoate

tert-butyl 2-(3-formyl-5-methylpyrazol-1-yl)benzoate (PubChem CID 53396418) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is tert-butyl 2-(3-formyl-5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(3-formyl-5-methylpyrazol-1-yl)benzoate
PubChem CID53396418
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nametert-butyl 2-(3-formyl-5-methylpyrazol-1-yl)benzoate
SMILESCc1cc(C=O)nn1-c1ccccc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H18N2O3/c1-11-9-12(10-19)17-18(11)14-8-6-5-7-13(14)15(20)21-16(2,3)4/h5-10H,1-4H3
InChIKeyXVZYKUUYTNMBIZ-UHFFFAOYSA-N
XLogP2.95
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.95
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-(3-formyl-5-methylpyrazol-1-yl)benzoate?
The IUPAC name of tert-butyl 2-(3-formyl-5-methylpyrazol-1-yl)benzoate (CID 53396418) is tert-butyl 2-(3-formyl-5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for tert-butyl 2-(3-formyl-5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for tert-butyl 2-(3-formyl-5-methylpyrazol-1-yl)benzoate is Cc1cc(C=O)nn1-c1ccccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-formyl-5-methylpyrazol-1-yl)benzoate?
The InChIKey is XVZYKUUYTNMBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-9-12(10-19)17-18(11)14-8-6-5-7-13(14)15(20)21-16(2,3)4/h5-10H,1-4H3.
What are the key properties of tert-butyl 2-(3-formyl-5-methylpyrazol-1-yl)benzoate?
tert-butyl 2-(3-formyl-5-methylpyrazol-1-yl)benzoate has a molecular weight of 286.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-formyl-5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 53396418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).