1-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid

C11H16N2O2 — CID 39869049

IUPAC1-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid
SMILESCC(C)(C)n1nc(C(=O)O)cc1C1CC1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)13-9(7-4-5-7)6-8(12-13)10(14)15/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyFUNQZOVOKMSSEJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.21
Rot. Bonds2

About 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid

1-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid (PubChem CID 39869049) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid
PubChem CID39869049
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid
SMILESCC(C)(C)n1nc(C(=O)O)cc1C1CC1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)13-9(7-4-5-7)6-8(12-13)10(14)15/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyFUNQZOVOKMSSEJ-UHFFFAOYSA-N
XLogP2.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid (CID 39869049) is 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid is CC(C)(C)n1nc(C(=O)O)cc1C1CC1.
What is the InChIKey of 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid?
The InChIKey is FUNQZOVOKMSSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-11(2,3)13-9(7-4-5-7)6-8(12-13)10(14)15/h6-7H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid?
1-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid has a molecular weight of 208.26 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid is sourced from PubChem (CID 39869049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).