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

C15H16F3N3O5 — CID 155254239

IUPACcarboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
SMILESO=C(O)N(C(=O)O)C12CC(n3ccc(C4CC(OC(F)(F)F)C4)n3)(C1)C2
InChIInChI=1S/C15H16F3N3O5/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/h1-2,8-9H,3-7H2,(H,22,23)(H,24,25)
InChIKeyDYCNHPJBEDUALD-UHFFFAOYSA-N
MW375.30 g/mol
LogP2.96
Rot. Bonds4

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

carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid (PubChem CID 155254239) has the molecular formula C15H16F3N3O5 and a molecular weight of 375.30 g/mol. Its IUPAC name is carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid.

Molecular Properties

Compound Namecarboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
PubChem CID155254239
Molecular FormulaC15H16F3N3O5
Molecular Weight375.30 g/mol
Exact Mass375.10
IUPAC Namecarboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
SMILESO=C(O)N(C(=O)O)C12CC(n3ccc(C4CC(OC(F)(F)F)C4)n3)(C1)C2
InChIInChI=1S/C15H16F3N3O5/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/h1-2,8-9H,3-7H2,(H,22,23)(H,24,25)
InChIKeyDYCNHPJBEDUALD-UHFFFAOYSA-N
XLogP2.96
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid (CID 155254239) is carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid.
What is the SMILES notation for carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid?
The canonical SMILES for carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid is 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?
The InChIKey is DYCNHPJBEDUALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O5/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/h1-2,8-9H,3-7H2,(H,22,23)(H,24,25).
What are the key properties of carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid?
carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid has a molecular weight of 375.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 155254239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).