2-[3-(trifluoromethyl)pyrazol-1-yl]cycloheptane-1-carboxylic acid

C12H15F3N2O2 — CID 55180508

IUPAC2-[3-(trifluoromethyl)pyrazol-1-yl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1n1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)10-6-7-17(16-10)9-5-3-1-2-4-8(9)11(18)19/h6-9H,1-5H2,(H,18,19)
InChIKeyGJEBCCGHDIPSJL-UHFFFAOYSA-N
MW276.26 g/mol
LogP3.11
Rot. Bonds2

About 2-[3-(trifluoromethyl)pyrazol-1-yl]cycloheptane-1-carboxylic acid

2-[3-(trifluoromethyl)pyrazol-1-yl]cycloheptane-1-carboxylic acid (PubChem CID 55180508) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)pyrazol-1-yl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)pyrazol-1-yl]cycloheptane-1-carboxylic acid
PubChem CID55180508
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name2-[3-(trifluoromethyl)pyrazol-1-yl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1n1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)10-6-7-17(16-10)9-5-3-1-2-4-8(9)11(18)19/h6-9H,1-5H2,(H,18,19)
InChIKeyGJEBCCGHDIPSJL-UHFFFAOYSA-N
XLogP3.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)pyrazol-1-yl]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[3-(trifluoromethyl)pyrazol-1-yl]cycloheptane-1-carboxylic acid (CID 55180508) is 2-[3-(trifluoromethyl)pyrazol-1-yl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)pyrazol-1-yl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)pyrazol-1-yl]cycloheptane-1-carboxylic acid is O=C(O)C1CCCCCC1n1ccc(C(F)(F)F)n1.
What is the InChIKey of 2-[3-(trifluoromethyl)pyrazol-1-yl]cycloheptane-1-carboxylic acid?
The InChIKey is GJEBCCGHDIPSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c13-12(14,15)10-6-7-17(16-10)9-5-3-1-2-4-8(9)11(18)19/h6-9H,1-5H2,(H,18,19).
What are the key properties of 2-[3-(trifluoromethyl)pyrazol-1-yl]cycloheptane-1-carboxylic acid?
2-[3-(trifluoromethyl)pyrazol-1-yl]cycloheptane-1-carboxylic acid has a molecular weight of 276.26 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)pyrazol-1-yl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 55180508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).