tert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate

C20H19F2N3O3 — CID 177360082

IUPACtert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N)cc1-c1ccc(Oc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C20H19F2N3O3/c1-20(2,3)28-19(26)25-17(11-18(23)24-25)12-4-6-15(7-5-12)27-16-9-13(21)8-14(22)10-16/h4-11H,1-3H3,(H2,23,24)
InChIKeyZRGDSYYNZJXDOS-UHFFFAOYSA-N
MW387.39 g/mol
LogP4.99
Rot. Bonds3

About tert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate

tert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate (PubChem CID 177360082) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is tert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate
PubChem CID177360082
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Nametert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N)cc1-c1ccc(Oc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C20H19F2N3O3/c1-20(2,3)28-19(26)25-17(11-18(23)24-25)12-4-6-15(7-5-12)27-16-9-13(21)8-14(22)10-16/h4-11H,1-3H3,(H2,23,24)
InChIKeyZRGDSYYNZJXDOS-UHFFFAOYSA-N
XLogP4.99
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate 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 tert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate (CID 177360082) is tert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(N)cc1-c1ccc(Oc2cc(F)cc(F)c2)cc1.
What is the InChIKey of tert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate?
The InChIKey is ZRGDSYYNZJXDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c1-20(2,3)28-19(26)25-17(11-18(23)24-25)12-4-6-15(7-5-12)27-16-9-13(21)8-14(22)10-16/h4-11H,1-3H3,(H2,23,24).
What are the key properties of tert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate?
tert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate has a molecular weight of 387.39 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 177360082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).