1,3-ditert-butyl-5-methoxypyrazole-4-carboxylic acid

C13H22N2O3 — CID 117124559

IUPAC1,3-ditert-butyl-5-methoxypyrazole-4-carboxylic acid
SMILESCOc1c(C(=O)O)c(C(C)(C)C)nn1C(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-12(2,3)9-8(11(16)17)10(18-7)15(14-9)13(4,5)6/h1-7H3,(H,16,17)
InChIKeyNIRYBSUWPHHCRY-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.64
Rot. Bonds2

About 1,3-ditert-butyl-5-methoxypyrazole-4-carboxylic acid

1,3-ditert-butyl-5-methoxypyrazole-4-carboxylic acid (PubChem CID 117124559) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-methoxypyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-ditert-butyl-5-methoxypyrazole-4-carboxylic acid
PubChem CID117124559
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1,3-ditert-butyl-5-methoxypyrazole-4-carboxylic acid
SMILESCOc1c(C(=O)O)c(C(C)(C)C)nn1C(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-12(2,3)9-8(11(16)17)10(18-7)15(14-9)13(4,5)6/h1-7H3,(H,16,17)
InChIKeyNIRYBSUWPHHCRY-UHFFFAOYSA-N
XLogP2.64
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-methoxypyrazole-4-carboxylic acid?
The IUPAC name of 1,3-ditert-butyl-5-methoxypyrazole-4-carboxylic acid (CID 117124559) is 1,3-ditert-butyl-5-methoxypyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-ditert-butyl-5-methoxypyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-ditert-butyl-5-methoxypyrazole-4-carboxylic acid is COc1c(C(=O)O)c(C(C)(C)C)nn1C(C)(C)C.
What is the InChIKey of 1,3-ditert-butyl-5-methoxypyrazole-4-carboxylic acid?
The InChIKey is NIRYBSUWPHHCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-12(2,3)9-8(11(16)17)10(18-7)15(14-9)13(4,5)6/h1-7H3,(H,16,17).
What are the key properties of 1,3-ditert-butyl-5-methoxypyrazole-4-carboxylic acid?
1,3-ditert-butyl-5-methoxypyrazole-4-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-methoxypyrazole-4-carboxylic acid is sourced from PubChem (CID 117124559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).