3-cyclobutyl-1-methylpyrazole-4-carboxylic acid

C9H12N2O2 — CID 84657360

IUPAC3-cyclobutyl-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C2CCC2)n1
InChIInChI=1S/C9H12N2O2/c1-11-5-7(9(12)13)8(10-11)6-3-2-4-6/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyNXTZUDXEWDJFJK-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.39
Rot. Bonds2

About 3-cyclobutyl-1-methylpyrazole-4-carboxylic acid

3-cyclobutyl-1-methylpyrazole-4-carboxylic acid (PubChem CID 84657360) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-cyclobutyl-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-1-methylpyrazole-4-carboxylic acid
PubChem CID84657360
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-cyclobutyl-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C2CCC2)n1
InChIInChI=1S/C9H12N2O2/c1-11-5-7(9(12)13)8(10-11)6-3-2-4-6/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyNXTZUDXEWDJFJK-UHFFFAOYSA-N
XLogP1.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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CID 23005672
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CID 29042831
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CID 29049288
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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-cyclobutyl-1-methylpyrazole-4-carboxylic acid (CID 84657360) is 3-cyclobutyl-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-1-methylpyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(C2CCC2)n1.
What is the InChIKey of 3-cyclobutyl-1-methylpyrazole-4-carboxylic acid?
The InChIKey is NXTZUDXEWDJFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-11-5-7(9(12)13)8(10-11)6-3-2-4-6/h5-6H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-cyclobutyl-1-methylpyrazole-4-carboxylic acid?
3-cyclobutyl-1-methylpyrazole-4-carboxylic acid has a molecular weight of 180.21 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 84657360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).