4-cyclobutyl-3-methoxy-1H-pyrazole-5-carboxylic acid

C9H12N2O3 — CID 105449718

IUPAC4-cyclobutyl-3-methoxy-1H-pyrazole-5-carboxylic acid
SMILESCOc1n[nH]c(C(=O)O)c1C1CCC1
InChIInChI=1S/C9H12N2O3/c1-14-8-6(5-3-2-4-5)7(9(12)13)10-11-8/h5H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyJSYAKROVJSTGJP-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.38
Rot. Bonds3

About 4-cyclobutyl-3-methoxy-1H-pyrazole-5-carboxylic acid

4-cyclobutyl-3-methoxy-1H-pyrazole-5-carboxylic acid (PubChem CID 105449718) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 4-cyclobutyl-3-methoxy-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-cyclobutyl-3-methoxy-1H-pyrazole-5-carboxylic acid
PubChem CID105449718
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name4-cyclobutyl-3-methoxy-1H-pyrazole-5-carboxylic acid
SMILESCOc1n[nH]c(C(=O)O)c1C1CCC1
InChIInChI=1S/C9H12N2O3/c1-14-8-6(5-3-2-4-5)7(9(12)13)10-11-8/h5H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyJSYAKROVJSTGJP-UHFFFAOYSA-N
XLogP1.38
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-3-methoxy-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-cyclobutyl-3-methoxy-1H-pyrazole-5-carboxylic acid (CID 105449718) is 4-cyclobutyl-3-methoxy-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-cyclobutyl-3-methoxy-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-cyclobutyl-3-methoxy-1H-pyrazole-5-carboxylic acid is COc1n[nH]c(C(=O)O)c1C1CCC1.
What is the InChIKey of 4-cyclobutyl-3-methoxy-1H-pyrazole-5-carboxylic acid?
The InChIKey is JSYAKROVJSTGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-14-8-6(5-3-2-4-5)7(9(12)13)10-11-8/h5H,2-4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-cyclobutyl-3-methoxy-1H-pyrazole-5-carboxylic acid?
4-cyclobutyl-3-methoxy-1H-pyrazole-5-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-3-methoxy-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 105449718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).