5-(difluoromethyl)-3-(3-methoxy-4-nitrophenoxy)-1,4-dimethylpyrazole

C13H13F2N3O4 — CID 15735343

IUPAC5-(difluoromethyl)-3-(3-methoxy-4-nitrophenoxy)-1,4-dimethylpyrazole
SMILESCOc1cc(Oc2nn(C)c(C(F)F)c2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13F2N3O4/c1-7-11(12(14)15)17(2)16-13(7)22-8-4-5-9(18(19)20)10(6-8)21-3/h4-6,12H,1-3H3
InChIKeyPLYRPLLNHXZPTH-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.38
Rot. Bonds5

About 5-(difluoromethyl)-3-(3-methoxy-4-nitrophenoxy)-1,4-dimethylpyrazole

5-(difluoromethyl)-3-(3-methoxy-4-nitrophenoxy)-1,4-dimethylpyrazole (PubChem CID 15735343) has the molecular formula C13H13F2N3O4 and a molecular weight of 313.26 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-(3-methoxy-4-nitrophenoxy)-1,4-dimethylpyrazole.

Molecular Properties

Compound Name5-(difluoromethyl)-3-(3-methoxy-4-nitrophenoxy)-1,4-dimethylpyrazole
PubChem CID15735343
Molecular FormulaC13H13F2N3O4
Molecular Weight313.26 g/mol
Exact Mass313.09
IUPAC Name5-(difluoromethyl)-3-(3-methoxy-4-nitrophenoxy)-1,4-dimethylpyrazole
SMILESCOc1cc(Oc2nn(C)c(C(F)F)c2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13F2N3O4/c1-7-11(12(14)15)17(2)16-13(7)22-8-4-5-9(18(19)20)10(6-8)21-3/h4-6,12H,1-3H3
InChIKeyPLYRPLLNHXZPTH-UHFFFAOYSA-N
XLogP3.38
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-3-(3-methoxy-4-nitrophenoxy)-1,4-dimethylpyrazole?
The IUPAC name of 5-(difluoromethyl)-3-(3-methoxy-4-nitrophenoxy)-1,4-dimethylpyrazole (CID 15735343) is 5-(difluoromethyl)-3-(3-methoxy-4-nitrophenoxy)-1,4-dimethylpyrazole.
What is the SMILES notation for 5-(difluoromethyl)-3-(3-methoxy-4-nitrophenoxy)-1,4-dimethylpyrazole?
The canonical SMILES for 5-(difluoromethyl)-3-(3-methoxy-4-nitrophenoxy)-1,4-dimethylpyrazole is COc1cc(Oc2nn(C)c(C(F)F)c2C)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(difluoromethyl)-3-(3-methoxy-4-nitrophenoxy)-1,4-dimethylpyrazole?
The InChIKey is PLYRPLLNHXZPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O4/c1-7-11(12(14)15)17(2)16-13(7)22-8-4-5-9(18(19)20)10(6-8)21-3/h4-6,12H,1-3H3.
What are the key properties of 5-(difluoromethyl)-3-(3-methoxy-4-nitrophenoxy)-1,4-dimethylpyrazole?
5-(difluoromethyl)-3-(3-methoxy-4-nitrophenoxy)-1,4-dimethylpyrazole has a molecular weight of 313.26 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-3-(3-methoxy-4-nitrophenoxy)-1,4-dimethylpyrazole is sourced from PubChem (CID 15735343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).