1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine

C7H9F3N4O2 — CID 43554241

IUPAC1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
SMILESCc1nn(C)c(NCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C7H9F3N4O2/c1-4-5(14(15)16)6(13(2)12-4)11-3-7(8,9)10/h11H,3H2,1-2H3
InChIKeyANYRHQYIFUAVGD-UHFFFAOYSA-N
MW238.17 g/mol
LogP1.61
Rot. Bonds3

About 1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine

1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine (PubChem CID 43554241) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
PubChem CID43554241
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Name1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
SMILESCc1nn(C)c(NCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C7H9F3N4O2/c1-4-5(14(15)16)6(13(2)12-4)11-3-7(8,9)10/h11H,3H2,1-2H3
InChIKeyANYRHQYIFUAVGD-UHFFFAOYSA-N
XLogP1.61
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 51.61
H-Bond Donors ≤ 51
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 1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine (CID 43554241) is 1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine is Cc1nn(C)c(NCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The InChIKey is ANYRHQYIFUAVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c1-4-5(14(15)16)6(13(2)12-4)11-3-7(8,9)10/h11H,3H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine has a molecular weight of 238.17 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine is sourced from PubChem (CID 43554241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).