3-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-3-amine

C10H10F6N6O2 — CID 164971698

IUPAC3-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-3-amine
SMILESNc1ccn(CC(F)(F)F)n1.O=[N+]([O-])c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C5H4F3N3O2.C5H6F3N3/c6-5(7,8)3-10-2-1-4(9-10)11(12)13;6-5(7,8)3-11-2-1-4(9)10-11/h1-2H,3H2;1-2H,3H2,(H2,9,10)
InChIKeyDFBHPMPSSVRJSN-UHFFFAOYSA-N
MW360.22 g/mol
LogP2.38
Rot. Bonds3

About 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-3-amine

3-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-3-amine (PubChem CID 164971698) has the molecular formula C10H10F6N6O2 and a molecular weight of 360.22 g/mol. Its IUPAC name is 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-3-amine.

Molecular Properties

Compound Name3-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-3-amine
PubChem CID164971698
Molecular FormulaC10H10F6N6O2
Molecular Weight360.22 g/mol
Exact Mass360.08
IUPAC Name3-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-3-amine
SMILESNc1ccn(CC(F)(F)F)n1.O=[N+]([O-])c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C5H4F3N3O2.C5H6F3N3/c6-5(7,8)3-10-2-1-4(9-10)11(12)13;6-5(7,8)3-11-2-1-4(9)10-11/h1-2H,3H2;1-2H,3H2,(H2,9,10)
InChIKeyDFBHPMPSSVRJSN-UHFFFAOYSA-N
XLogP2.38
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 52.38
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 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The IUPAC name of 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-3-amine (CID 164971698) is 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-3-amine.
What is the SMILES notation for 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The canonical SMILES for 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-3-amine is Nc1ccn(CC(F)(F)F)n1.O=[N+]([O-])c1ccn(CC(F)(F)F)n1.
What is the InChIKey of 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The InChIKey is DFBHPMPSSVRJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O2.C5H6F3N3/c6-5(7,8)3-10-2-1-4(9-10)11(12)13;6-5(7,8)3-11-2-1-4(9)10-11/h1-2H,3H2;1-2H,3H2,(H2,9,10).
What are the key properties of 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
3-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-3-amine has a molecular weight of 360.22 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-3-amine is sourced from PubChem (CID 164971698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).