4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole

C13H9ClF5N3O4 — CID 15017289

IUPAC4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCOc1cc(Oc2nn(C)c(C(F)(F)C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClF5N3O4/c1-21-10(12(15,16)13(17,18)19)9(14)11(20-21)26-6-3-4-7(22(23)24)8(5-6)25-2/h3-5H,1-2H3
InChIKeyUQUAETBKGXKJEN-UHFFFAOYSA-N
MW401.68 g/mol
LogP4.44
Rot. Bonds5

About 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole

4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole (PubChem CID 15017289) has the molecular formula C13H9ClF5N3O4 and a molecular weight of 401.68 g/mol. Its IUPAC name is 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
PubChem CID15017289
Molecular FormulaC13H9ClF5N3O4
Molecular Weight401.68 g/mol
Exact Mass401.02
IUPAC Name4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCOc1cc(Oc2nn(C)c(C(F)(F)C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClF5N3O4/c1-21-10(12(15,16)13(17,18)19)9(14)11(20-21)26-6-3-4-7(22(23)24)8(5-6)25-2/h3-5H,1-2H3
InChIKeyUQUAETBKGXKJEN-UHFFFAOYSA-N
XLogP4.44
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.68
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The IUPAC name of 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole (CID 15017289) is 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole.
What is the SMILES notation for 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The canonical SMILES for 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole is COc1cc(Oc2nn(C)c(C(F)(F)C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The InChIKey is UQUAETBKGXKJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF5N3O4/c1-21-10(12(15,16)13(17,18)19)9(14)11(20-21)26-6-3-4-7(22(23)24)8(5-6)25-2/h3-5H,1-2H3.
What are the key properties of 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole has a molecular weight of 401.68 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole is sourced from PubChem (CID 15017289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).