3-(3-methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole

C13H12F3N3O4 — CID 15735342

IUPAC3-(3-methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole
SMILESCOc1cc(Oc2nn(C)c(C(F)(F)F)c2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12F3N3O4/c1-7-11(13(14,15)16)18(2)17-12(7)23-8-4-5-9(19(20)21)10(6-8)22-3/h4-6H,1-3H3
InChIKeyHTKKNXQFKNPHDS-UHFFFAOYSA-N
MW331.25 g/mol
LogP3.46
Rot. Bonds4

About 3-(3-methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole

3-(3-methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole (PubChem CID 15735342) has the molecular formula C13H12F3N3O4 and a molecular weight of 331.25 g/mol. Its IUPAC name is 3-(3-methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-(3-methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole
PubChem CID15735342
Molecular FormulaC13H12F3N3O4
Molecular Weight331.25 g/mol
Exact Mass331.08
IUPAC Name3-(3-methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole
SMILESCOc1cc(Oc2nn(C)c(C(F)(F)F)c2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12F3N3O4/c1-7-11(13(14,15)16)18(2)17-12(7)23-8-4-5-9(19(20)21)10(6-8)22-3/h4-6H,1-3H3
InChIKeyHTKKNXQFKNPHDS-UHFFFAOYSA-N
XLogP3.46
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 53.46
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 3-(3-methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-(3-methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole (CID 15735342) is 3-(3-methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-(3-methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-(3-methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole is COc1cc(Oc2nn(C)c(C(F)(F)F)c2C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole?
The InChIKey is HTKKNXQFKNPHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O4/c1-7-11(13(14,15)16)18(2)17-12(7)23-8-4-5-9(19(20)21)10(6-8)22-3/h4-6H,1-3H3.
What are the key properties of 3-(3-methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole?
3-(3-methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole has a molecular weight of 331.25 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 15735342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).