3-(5-chloro-2-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid

C14H13ClN2O3 — CID 117472623

IUPAC3-(5-chloro-2-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Cl)ccc2OC2CCC2)n[nH]1
InChIInChI=1S/C14H13ClN2O3/c15-8-4-5-13(20-9-2-1-3-9)10(6-8)11-7-12(14(18)19)17-16-11/h4-7,9H,1-3H2,(H,16,17)(H,18,19)
InChIKeyKBVOWYXWACGLBY-UHFFFAOYSA-N
MW292.72 g/mol
LogP3.36
Rot. Bonds4

About 3-(5-chloro-2-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid

3-(5-chloro-2-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117472623) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 3-(5-chloro-2-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-2-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117472623
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name3-(5-chloro-2-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Cl)ccc2OC2CCC2)n[nH]1
InChIInChI=1S/C14H13ClN2O3/c15-8-4-5-13(20-9-2-1-3-9)10(6-8)11-7-12(14(18)19)17-16-11/h4-7,9H,1-3H2,(H,16,17)(H,18,19)
InChIKeyKBVOWYXWACGLBY-UHFFFAOYSA-N
XLogP3.36
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(5-chloro-2-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid (CID 117472623) is 3-(5-chloro-2-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-2-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(5-chloro-2-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2cc(Cl)ccc2OC2CCC2)n[nH]1.
What is the InChIKey of 3-(5-chloro-2-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is KBVOWYXWACGLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c15-8-4-5-13(20-9-2-1-3-9)10(6-8)11-7-12(14(18)19)17-16-11/h4-7,9H,1-3H2,(H,16,17)(H,18,19).
What are the key properties of 3-(5-chloro-2-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid?
3-(5-chloro-2-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 292.72 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117472623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).