2-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid

C9H9F3N2O2 — CID 80996477

IUPAC2-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1n1cc(C(F)(F)F)cn1
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)5-3-13-14(4-5)7-2-1-6(7)8(15)16/h3-4,6-7H,1-2H2,(H,15,16)
InChIKeyBSBRBJOAJYCLNA-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.94
Rot. Bonds2

About 2-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid

2-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 80996477) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID80996477
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name2-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1n1cc(C(F)(F)F)cn1
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)5-3-13-14(4-5)7-2-1-6(7)8(15)16/h3-4,6-7H,1-2H2,(H,15,16)
InChIKeyBSBRBJOAJYCLNA-UHFFFAOYSA-N
XLogP1.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid (CID 80996477) is 2-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1n1cc(C(F)(F)F)cn1.
What is the InChIKey of 2-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is BSBRBJOAJYCLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c10-9(11,12)5-3-13-14(4-5)7-2-1-6(7)8(15)16/h3-4,6-7H,1-2H2,(H,15,16).
What are the key properties of 2-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid?
2-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 234.18 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 80996477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).