4-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-amine

C10H10F6N6O2 — CID 159593503

IUPAC4-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-amine
SMILESNc1cnn(CC(F)(F)F)c1.O=[N+]([O-])c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C5H4F3N3O2.C5H6F3N3/c6-5(7,8)3-10-2-4(1-9-10)11(12)13;6-5(7,8)3-11-2-4(9)1-10-11/h1-2H,3H2;1-2H,3,9H2
InChIKeyMKNOCPFDGCCVAH-UHFFFAOYSA-N
MW360.22 g/mol
LogP2.38
Rot. Bonds3

About 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-amine

4-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-amine (PubChem CID 159593503) has the molecular formula C10H10F6N6O2 and a molecular weight of 360.22 g/mol. Its IUPAC name is 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-amine.

Molecular Properties

Compound Name4-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-amine
PubChem CID159593503
Molecular FormulaC10H10F6N6O2
Molecular Weight360.22 g/mol
Exact Mass360.08
IUPAC Name4-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-amine
SMILESNc1cnn(CC(F)(F)F)c1.O=[N+]([O-])c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C5H4F3N3O2.C5H6F3N3/c6-5(7,8)3-10-2-4(1-9-10)11(12)13;6-5(7,8)3-11-2-4(9)1-10-11/h1-2H,3H2;1-2H,3,9H2
InChIKeyMKNOCPFDGCCVAH-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 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-amine?
The IUPAC name of 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-amine (CID 159593503) is 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-amine.
What is the SMILES notation for 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-amine?
The canonical SMILES for 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-amine is Nc1cnn(CC(F)(F)F)c1.O=[N+]([O-])c1cnn(CC(F)(F)F)c1.
What is the InChIKey of 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-amine?
The InChIKey is MKNOCPFDGCCVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O2.C5H6F3N3/c6-5(7,8)3-10-2-4(1-9-10)11(12)13;6-5(7,8)3-11-2-4(9)1-10-11/h1-2H,3H2;1-2H,3,9H2.
What are the key properties of 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-amine?
4-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-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 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-amine is sourced from PubChem (CID 159593503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).