tert-butyl 3-(4-amino-2-chloro-3-fluorophenoxy)pyrazole-1-carboxylate

C14H15ClFN3O3 — CID 157046997

IUPACtert-butyl 3-(4-amino-2-chloro-3-fluorophenoxy)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(Oc2ccc(N)c(F)c2Cl)n1
InChIInChI=1S/C14H15ClFN3O3/c1-14(2,3)22-13(20)19-7-6-10(18-19)21-9-5-4-8(17)12(16)11(9)15/h4-7H,17H2,1-3H3
InChIKeySRYYBXXTGVMMHE-UHFFFAOYSA-N
MW327.74 g/mol
LogP3.83
Rot. Bonds2

About tert-butyl 3-(4-amino-2-chloro-3-fluorophenoxy)pyrazole-1-carboxylate

tert-butyl 3-(4-amino-2-chloro-3-fluorophenoxy)pyrazole-1-carboxylate (PubChem CID 157046997) has the molecular formula C14H15ClFN3O3 and a molecular weight of 327.74 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-2-chloro-3-fluorophenoxy)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-2-chloro-3-fluorophenoxy)pyrazole-1-carboxylate
PubChem CID157046997
Molecular FormulaC14H15ClFN3O3
Molecular Weight327.74 g/mol
Exact Mass327.08
IUPAC Nametert-butyl 3-(4-amino-2-chloro-3-fluorophenoxy)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(Oc2ccc(N)c(F)c2Cl)n1
InChIInChI=1S/C14H15ClFN3O3/c1-14(2,3)22-13(20)19-7-6-10(18-19)21-9-5-4-8(17)12(16)11(9)15/h4-7H,17H2,1-3H3
InChIKeySRYYBXXTGVMMHE-UHFFFAOYSA-N
XLogP3.83
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.74
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-2-chloro-3-fluorophenoxy)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-amino-2-chloro-3-fluorophenoxy)pyrazole-1-carboxylate (CID 157046997) is tert-butyl 3-(4-amino-2-chloro-3-fluorophenoxy)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-amino-2-chloro-3-fluorophenoxy)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-amino-2-chloro-3-fluorophenoxy)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(Oc2ccc(N)c(F)c2Cl)n1.
What is the InChIKey of tert-butyl 3-(4-amino-2-chloro-3-fluorophenoxy)pyrazole-1-carboxylate?
The InChIKey is SRYYBXXTGVMMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O3/c1-14(2,3)22-13(20)19-7-6-10(18-19)21-9-5-4-8(17)12(16)11(9)15/h4-7H,17H2,1-3H3.
What are the key properties of tert-butyl 3-(4-amino-2-chloro-3-fluorophenoxy)pyrazole-1-carboxylate?
tert-butyl 3-(4-amino-2-chloro-3-fluorophenoxy)pyrazole-1-carboxylate has a molecular weight of 327.74 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-2-chloro-3-fluorophenoxy)pyrazole-1-carboxylate is sourced from PubChem (CID 157046997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).