1-tert-butyl-4-(4-fluorophenoxy)pyrazole

C13H15FN2O — CID 117229577

IUPAC1-tert-butyl-4-(4-fluorophenoxy)pyrazole
SMILESCC(C)(C)n1cc(Oc2ccc(F)cc2)cn1
InChIInChI=1S/C13H15FN2O/c1-13(2,3)16-9-12(8-15-16)17-11-6-4-10(14)5-7-11/h4-9H,1-3H3
InChIKeyKVRQAKCFNPXGTC-UHFFFAOYSA-N
MW234.27 g/mol
LogP3.57
Rot. Bonds2

About 1-tert-butyl-4-(4-fluorophenoxy)pyrazole

1-tert-butyl-4-(4-fluorophenoxy)pyrazole (PubChem CID 117229577) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-fluorophenoxy)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-4-(4-fluorophenoxy)pyrazole
PubChem CID117229577
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name1-tert-butyl-4-(4-fluorophenoxy)pyrazole
SMILESCC(C)(C)n1cc(Oc2ccc(F)cc2)cn1
InChIInChI=1S/C13H15FN2O/c1-13(2,3)16-9-12(8-15-16)17-11-6-4-10(14)5-7-11/h4-9H,1-3H3
InChIKeyKVRQAKCFNPXGTC-UHFFFAOYSA-N
XLogP3.57
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-4-(4-fluorophenoxy)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-fluorophenoxy)pyrazole?
The IUPAC name of 1-tert-butyl-4-(4-fluorophenoxy)pyrazole (CID 117229577) is 1-tert-butyl-4-(4-fluorophenoxy)pyrazole.
What is the SMILES notation for 1-tert-butyl-4-(4-fluorophenoxy)pyrazole?
The canonical SMILES for 1-tert-butyl-4-(4-fluorophenoxy)pyrazole is CC(C)(C)n1cc(Oc2ccc(F)cc2)cn1.
What is the InChIKey of 1-tert-butyl-4-(4-fluorophenoxy)pyrazole?
The InChIKey is KVRQAKCFNPXGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-13(2,3)16-9-12(8-15-16)17-11-6-4-10(14)5-7-11/h4-9H,1-3H3.
What are the key properties of 1-tert-butyl-4-(4-fluorophenoxy)pyrazole?
1-tert-butyl-4-(4-fluorophenoxy)pyrazole has a molecular weight of 234.27 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4-fluorophenoxy)pyrazole is sourced from PubChem (CID 117229577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).