tert-butyl 3-(2-chloro-5-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate

C14H13ClFN3O5 — CID 146291998

IUPACtert-butyl 3-(2-chloro-5-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(Oc2cc(F)c([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C14H13ClFN3O5/c1-14(2,3)24-13(20)18-5-4-12(17-18)23-11-7-9(16)10(19(21)22)6-8(11)15/h4-7H,1-3H3
InChIKeyZGRPZZHXNRSIMU-UHFFFAOYSA-N
MW357.73 g/mol
LogP4.16
Rot. Bonds3

About tert-butyl 3-(2-chloro-5-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate

tert-butyl 3-(2-chloro-5-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate (PubChem CID 146291998) has the molecular formula C14H13ClFN3O5 and a molecular weight of 357.73 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-5-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-5-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate
PubChem CID146291998
Molecular FormulaC14H13ClFN3O5
Molecular Weight357.73 g/mol
Exact Mass357.05
IUPAC Nametert-butyl 3-(2-chloro-5-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(Oc2cc(F)c([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C14H13ClFN3O5/c1-14(2,3)24-13(20)18-5-4-12(17-18)23-11-7-9(16)10(19(21)22)6-8(11)15/h4-7H,1-3H3
InChIKeyZGRPZZHXNRSIMU-UHFFFAOYSA-N
XLogP4.16
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.73
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-5-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-5-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate (CID 146291998) is tert-butyl 3-(2-chloro-5-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-5-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-5-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(Oc2cc(F)c([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of tert-butyl 3-(2-chloro-5-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate?
The InChIKey is ZGRPZZHXNRSIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O5/c1-14(2,3)24-13(20)18-5-4-12(17-18)23-11-7-9(16)10(19(21)22)6-8(11)15/h4-7H,1-3H3.
What are the key properties of tert-butyl 3-(2-chloro-5-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate?
tert-butyl 3-(2-chloro-5-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate has a molecular weight of 357.73 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-5-fluoro-4-nitrophenoxy)pyrazole-1-carboxylate is sourced from PubChem (CID 146291998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).