5-[5-nitro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole

C11H6F3N7O2 — CID 138696255

IUPAC5-[5-nitro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole
SMILESO=[N+]([O-])c1ccc(-n2ccc(C(F)(F)F)n2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C11H6F3N7O2/c12-11(13,14)9-3-4-20(17-9)8-2-1-6(21(22)23)5-7(8)10-15-18-19-16-10/h1-5H,(H,15,16,18,19)
InChIKeyAINSUEYSBLYITP-UHFFFAOYSA-N
MW325.21 g/mol
LogP1.98
Rot. Bonds3

About 5-[5-nitro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole

5-[5-nitro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole (PubChem CID 138696255) has the molecular formula C11H6F3N7O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 5-[5-nitro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[5-nitro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole
PubChem CID138696255
Molecular FormulaC11H6F3N7O2
Molecular Weight325.21 g/mol
Exact Mass325.05
IUPAC Name5-[5-nitro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole
SMILESO=[N+]([O-])c1ccc(-n2ccc(C(F)(F)F)n2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C11H6F3N7O2/c12-11(13,14)9-3-4-20(17-9)8-2-1-6(21(22)23)5-7(8)10-15-18-19-16-10/h1-5H,(H,15,16,18,19)
InChIKeyAINSUEYSBLYITP-UHFFFAOYSA-N
XLogP1.98
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
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 5-[5-nitro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[5-nitro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole (CID 138696255) is 5-[5-nitro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[5-nitro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[5-nitro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole is O=[N+]([O-])c1ccc(-n2ccc(C(F)(F)F)n2)c(-c2nn[nH]n2)c1.
What is the InChIKey of 5-[5-nitro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole?
The InChIKey is AINSUEYSBLYITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N7O2/c12-11(13,14)9-3-4-20(17-9)8-2-1-6(21(22)23)5-7(8)10-15-18-19-16-10/h1-5H,(H,15,16,18,19).
What are the key properties of 5-[5-nitro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole?
5-[5-nitro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole has a molecular weight of 325.21 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-nitro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole is sourced from PubChem (CID 138696255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).