3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carboxylic acid

C13H20N2O2 — CID 61271135

IUPAC3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carboxylic acid
SMILESCC(C1CC1)n1cc(C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C13H20N2O2/c1-8(9-5-6-9)15-7-10(12(16)17)11(14-15)13(2,3)4/h7-9H,5-6H2,1-4H3,(H,16,17)
InChIKeyXMNCXKLVZPRCPA-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.85
Rot. Bonds3

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

3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carboxylic acid (PubChem CID 61271135) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carboxylic acid
PubChem CID61271135
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carboxylic acid
SMILESCC(C1CC1)n1cc(C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C13H20N2O2/c1-8(9-5-6-9)15-7-10(12(16)17)11(14-15)13(2,3)4/h7-9H,5-6H2,1-4H3,(H,16,17)
InChIKeyXMNCXKLVZPRCPA-UHFFFAOYSA-N
XLogP2.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carboxylic acid (CID 61271135) is 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carboxylic acid is CC(C1CC1)n1cc(C(=O)O)c(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carboxylic acid?
The InChIKey is XMNCXKLVZPRCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-8(9-5-6-9)15-7-10(12(16)17)11(14-15)13(2,3)4/h7-9H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carboxylic acid?
3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carboxylic acid has a molecular weight of 236.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(1-cyclopropylethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 61271135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).