potassium 3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carboxylate

C14H14F3KN2O3 — CID 163279548

IUPACpotassium 3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESO=C([O-])C12CC(n3cc(C4CC(OC(F)(F)F)C4)cn3)(C1)C2.[K+]
InChIInChI=1S/C14H15F3N2O3.K/c15-14(16,17)22-10-1-8(2-10)9-3-18-19(4-9)13-5-12(6-13,7-13)11(20)21;/h3-4,8,10H,1-2,5-7H2,(H,20,21);/q;+1/p-1
InChIKeyOTRVESGNHJXJKZ-UHFFFAOYSA-M
MW354.37 g/mol
LogP-1.70
Rot. Bonds4

About potassium 3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carboxylate

potassium 3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 163279548) has the molecular formula C14H14F3KN2O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is potassium 3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namepotassium 3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID163279548
Molecular FormulaC14H14F3KN2O3
Molecular Weight354.37 g/mol
Exact Mass354.06
IUPAC Namepotassium 3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESO=C([O-])C12CC(n3cc(C4CC(OC(F)(F)F)C4)cn3)(C1)C2.[K+]
InChIInChI=1S/C14H15F3N2O3.K/c15-14(16,17)22-10-1-8(2-10)9-3-18-19(4-9)13-5-12(6-13,7-13)11(20)21;/h3-4,8,10H,1-2,5-7H2,(H,20,21);/q;+1/p-1
InChIKeyOTRVESGNHJXJKZ-UHFFFAOYSA-M
XLogP-1.70
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 5-1.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of potassium 3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of potassium 3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carboxylate (CID 163279548) is potassium 3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for potassium 3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for potassium 3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carboxylate is O=C([O-])C12CC(n3cc(C4CC(OC(F)(F)F)C4)cn3)(C1)C2.[K+].
What is the InChIKey of potassium 3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is OTRVESGNHJXJKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15F3N2O3.K/c15-14(16,17)22-10-1-8(2-10)9-3-18-19(4-9)13-5-12(6-13,7-13)11(20)21;/h3-4,8,10H,1-2,5-7H2,(H,20,21);/q;+1/p-1.
What are the key properties of potassium 3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carboxylate?
potassium 3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 354.37 g/mol, XLogP of -1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[4-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 163279548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).