1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid

C11H18N2O3 — CID 68584322

IUPAC1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)cnn1C(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-11(2,3)13-9(5-6-16-4)8(7-12-13)10(14)15/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyWMHQGVXJEAXTIB-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.53
Rot. Bonds4

About 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid

1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid (PubChem CID 68584322) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid
PubChem CID68584322
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)cnn1C(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-11(2,3)13-9(5-6-16-4)8(7-12-13)10(14)15/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyWMHQGVXJEAXTIB-UHFFFAOYSA-N
XLogP1.53
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid (CID 68584322) is 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid is COCCc1c(C(=O)O)cnn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid?
The InChIKey is WMHQGVXJEAXTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2,3)13-9(5-6-16-4)8(7-12-13)10(14)15/h7H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid?
1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68584322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).