carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid;1,4-dioxane

C19H24F3N3O7 — CID 155256250

IUPACcarboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid;1,4-dioxane
SMILESC1COCCO1.O=C(O)N(C(=O)O)C12CC(n3ccc(C4CC(OC(F)(F)F)C4)n3)(C1)C2
InChIInChI=1S/C15H16F3N3O5.C4H8O2/c16-15(17,18)26-9-3-8(4-9)10-1-2-20(19-10)13-5-14(6-13,7-13)21(11(22)23)12(24)25;1-2-6-4-3-5-1/h1-2,8-9H,3-7H2,(H,22,23)(H,24,25);1-4H2
InChIKeyIOTZTYUHTGRXON-UHFFFAOYSA-N
MW463.41 g/mol
LogP2.99
Rot. Bonds4

About carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid;1,4-dioxane

carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid;1,4-dioxane (PubChem CID 155256250) has the molecular formula C19H24F3N3O7 and a molecular weight of 463.41 g/mol. Its IUPAC name is carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid;1,4-dioxane.

Molecular Properties

Compound Namecarboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid;1,4-dioxane
PubChem CID155256250
Molecular FormulaC19H24F3N3O7
Molecular Weight463.41 g/mol
Exact Mass463.16
IUPAC Namecarboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid;1,4-dioxane
SMILESC1COCCO1.O=C(O)N(C(=O)O)C12CC(n3ccc(C4CC(OC(F)(F)F)C4)n3)(C1)C2
InChIInChI=1S/C15H16F3N3O5.C4H8O2/c16-15(17,18)26-9-3-8(4-9)10-1-2-20(19-10)13-5-14(6-13,7-13)21(11(22)23)12(24)25;1-2-6-4-3-5-1/h1-2,8-9H,3-7H2,(H,22,23)(H,24,25);1-4H2
InChIKeyIOTZTYUHTGRXON-UHFFFAOYSA-N
XLogP2.99
TPSA123.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid;1,4-dioxane?
The IUPAC name of carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid;1,4-dioxane (CID 155256250) is carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid;1,4-dioxane.
What is the SMILES notation for carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid;1,4-dioxane?
The canonical SMILES for carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid;1,4-dioxane is C1COCCO1.O=C(O)N(C(=O)O)C12CC(n3ccc(C4CC(OC(F)(F)F)C4)n3)(C1)C2.
What is the InChIKey of carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid;1,4-dioxane?
The InChIKey is IOTZTYUHTGRXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O5.C4H8O2/c16-15(17,18)26-9-3-8(4-9)10-1-2-20(19-10)13-5-14(6-13,7-13)21(11(22)23)12(24)25;1-2-6-4-3-5-1/h1-2,8-9H,3-7H2,(H,22,23)(H,24,25);1-4H2.
What are the key properties of carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid;1,4-dioxane?
carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid;1,4-dioxane has a molecular weight of 463.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid;1,4-dioxane is sourced from PubChem (CID 155256250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).