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

C6H7F3N4O2 — CID 103079660

IUPAC1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCC(F)(F)F)n1
InChIInChI=1S/C6H7F3N4O2/c1-12-2-4(13(14)15)5(11-12)10-3-6(7,8)9/h2H,3H2,1H3,(H,10,11)
InChIKeyXHNLTLLPEQVYIS-UHFFFAOYSA-N
MW224.14 g/mol
LogP1.30
Rot. Bonds3

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

1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-3-amine (PubChem CID 103079660) has the molecular formula C6H7F3N4O2 and a molecular weight of 224.14 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-3-amine
PubChem CID103079660
Molecular FormulaC6H7F3N4O2
Molecular Weight224.14 g/mol
Exact Mass224.05
IUPAC Name1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCC(F)(F)F)n1
InChIInChI=1S/C6H7F3N4O2/c1-12-2-4(13(14)15)5(11-12)10-3-6(7,8)9/h2H,3H2,1H3,(H,10,11)
InChIKeyXHNLTLLPEQVYIS-UHFFFAOYSA-N
XLogP1.30
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 51.30
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-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The IUPAC name of 1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-3-amine (CID 103079660) is 1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-3-amine.
What is the SMILES notation for 1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The canonical SMILES for 1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-3-amine is Cn1cc([N+](=O)[O-])c(NCC(F)(F)F)n1.
What is the InChIKey of 1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The InChIKey is XHNLTLLPEQVYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O2/c1-12-2-4(13(14)15)5(11-12)10-3-6(7,8)9/h2H,3H2,1H3,(H,10,11).
What are the key properties of 1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-3-amine?
1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-3-amine has a molecular weight of 224.14 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-3-amine is sourced from PubChem (CID 103079660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).