1-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid

C9H8ClF3N2O2 — CID 118104962

IUPAC1-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2cc(Cl)c(C(F)(F)F)n2)CCC1
InChIInChI=1S/C9H8ClF3N2O2/c10-5-4-15(14-6(5)9(11,12)13)8(7(16)17)2-1-3-8/h4H,1-3H2,(H,16,17)
InChIKeyPNVAQQLETYYDRF-UHFFFAOYSA-N
MW268.62 g/mol
LogP2.52
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid

1-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 118104962) has the molecular formula C9H8ClF3N2O2 and a molecular weight of 268.62 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID118104962
Molecular FormulaC9H8ClF3N2O2
Molecular Weight268.62 g/mol
Exact Mass268.02
IUPAC Name1-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2cc(Cl)c(C(F)(F)F)n2)CCC1
InChIInChI=1S/C9H8ClF3N2O2/c10-5-4-15(14-6(5)9(11,12)13)8(7(16)17)2-1-3-8/h4H,1-3H2,(H,16,17)
InChIKeyPNVAQQLETYYDRF-UHFFFAOYSA-N
XLogP2.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid (CID 118104962) is 1-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid is O=C(O)C1(n2cc(Cl)c(C(F)(F)F)n2)CCC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is PNVAQQLETYYDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2O2/c10-5-4-15(14-6(5)9(11,12)13)8(7(16)17)2-1-3-8/h4H,1-3H2,(H,16,17).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid?
1-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 268.62 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118104962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).