[3-[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid

C15H13ClFN3O2 — CID 155256239

IUPAC[3-[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
SMILESO=C(O)NC12CC(c3cnn(-c4ccc(Cl)c(F)c4)c3)(C1)C2
InChIInChI=1S/C15H13ClFN3O2/c16-11-2-1-10(3-12(11)17)20-5-9(4-18-20)14-6-15(7-14,8-14)19-13(21)22/h1-5,19H,6-8H2,(H,21,22)
InChIKeyGOHVXEBIZANXQM-UHFFFAOYSA-N
MW321.74 g/mol
LogP3.11
Rot. Bonds3

About [3-[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid

[3-[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid (PubChem CID 155256239) has the molecular formula C15H13ClFN3O2 and a molecular weight of 321.74 g/mol. Its IUPAC name is [3-[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid.

Molecular Properties

Compound Name[3-[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
PubChem CID155256239
Molecular FormulaC15H13ClFN3O2
Molecular Weight321.74 g/mol
Exact Mass321.07
IUPAC Name[3-[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
SMILESO=C(O)NC12CC(c3cnn(-c4ccc(Cl)c(F)c4)c3)(C1)C2
InChIInChI=1S/C15H13ClFN3O2/c16-11-2-1-10(3-12(11)17)20-5-9(4-18-20)14-6-15(7-14,8-14)19-13(21)22/h1-5,19H,6-8H2,(H,21,22)
InChIKeyGOHVXEBIZANXQM-UHFFFAOYSA-N
XLogP3.11
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid?
The IUPAC name of [3-[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid (CID 155256239) is [3-[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid.
What is the SMILES notation for [3-[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid?
The canonical SMILES for [3-[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid is O=C(O)NC12CC(c3cnn(-c4ccc(Cl)c(F)c4)c3)(C1)C2.
What is the InChIKey of [3-[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid?
The InChIKey is GOHVXEBIZANXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O2/c16-11-2-1-10(3-12(11)17)20-5-9(4-18-20)14-6-15(7-14,8-14)19-13(21)22/h1-5,19H,6-8H2,(H,21,22).
What are the key properties of [3-[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid?
[3-[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid has a molecular weight of 321.74 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid is sourced from PubChem (CID 155256239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).