1-tert-butyl-3-(2-ethoxyethenyl)pyrazole-4-carboxylic acid

C12H18N2O3 — CID 175585845

IUPAC1-tert-butyl-3-(2-ethoxyethenyl)pyrazole-4-carboxylic acid
SMILESCCOC=Cc1nn(C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-5-17-7-6-10-9(11(15)16)8-14(13-10)12(2,3)4/h6-8H,5H2,1-4H3,(H,15,16)
InChIKeyARTTUYGKVSWANH-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.34
Rot. Bonds4

About 1-tert-butyl-3-(2-ethoxyethenyl)pyrazole-4-carboxylic acid

1-tert-butyl-3-(2-ethoxyethenyl)pyrazole-4-carboxylic acid (PubChem CID 175585845) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-ethoxyethenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-3-(2-ethoxyethenyl)pyrazole-4-carboxylic acid
PubChem CID175585845
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-tert-butyl-3-(2-ethoxyethenyl)pyrazole-4-carboxylic acid
SMILESCCOC=Cc1nn(C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-5-17-7-6-10-9(11(15)16)8-14(13-10)12(2,3)4/h6-8H,5H2,1-4H3,(H,15,16)
InChIKeyARTTUYGKVSWANH-UHFFFAOYSA-N
XLogP2.34
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-ethoxyethenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-3-(2-ethoxyethenyl)pyrazole-4-carboxylic acid (CID 175585845) is 1-tert-butyl-3-(2-ethoxyethenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-3-(2-ethoxyethenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-3-(2-ethoxyethenyl)pyrazole-4-carboxylic acid is CCOC=Cc1nn(C(C)(C)C)cc1C(=O)O.
What is the InChIKey of 1-tert-butyl-3-(2-ethoxyethenyl)pyrazole-4-carboxylic acid?
The InChIKey is ARTTUYGKVSWANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-5-17-7-6-10-9(11(15)16)8-14(13-10)12(2,3)4/h6-8H,5H2,1-4H3,(H,15,16).
What are the key properties of 1-tert-butyl-3-(2-ethoxyethenyl)pyrazole-4-carboxylic acid?
1-tert-butyl-3-(2-ethoxyethenyl)pyrazole-4-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-ethoxyethenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 175585845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).