1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-nitropyrazole

C11H7F4N3O3 — CID 139348711

IUPAC1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(Cc2cc(OC(F)(F)F)ccc2F)c1
InChIInChI=1S/C11H7F4N3O3/c12-10-2-1-9(21-11(13,14)15)3-7(10)5-17-6-8(4-16-17)18(19)20/h1-4,6H,5H2
InChIKeyLGYFMKMRRGRDDZ-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.88
Rot. Bonds4

About 1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-nitropyrazole

1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-nitropyrazole (PubChem CID 139348711) has the molecular formula C11H7F4N3O3 and a molecular weight of 305.19 g/mol. Its IUPAC name is 1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-nitropyrazole.

Molecular Properties

Compound Name1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-nitropyrazole
PubChem CID139348711
Molecular FormulaC11H7F4N3O3
Molecular Weight305.19 g/mol
Exact Mass305.04
IUPAC Name1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(Cc2cc(OC(F)(F)F)ccc2F)c1
InChIInChI=1S/C11H7F4N3O3/c12-10-2-1-9(21-11(13,14)15)3-7(10)5-17-6-8(4-16-17)18(19)20/h1-4,6H,5H2
InChIKeyLGYFMKMRRGRDDZ-UHFFFAOYSA-N
XLogP2.88
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-nitropyrazole?
The IUPAC name of 1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-nitropyrazole (CID 139348711) is 1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-nitropyrazole.
What is the SMILES notation for 1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-nitropyrazole?
The canonical SMILES for 1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-nitropyrazole is O=[N+]([O-])c1cnn(Cc2cc(OC(F)(F)F)ccc2F)c1.
What is the InChIKey of 1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-nitropyrazole?
The InChIKey is LGYFMKMRRGRDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4N3O3/c12-10-2-1-9(21-11(13,14)15)3-7(10)5-17-6-8(4-16-17)18(19)20/h1-4,6H,5H2.
What are the key properties of 1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-nitropyrazole?
1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-nitropyrazole has a molecular weight of 305.19 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-nitropyrazole is sourced from PubChem (CID 139348711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).