2-[(4-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole

C9H8F3N5O2 — CID 94737605

IUPAC2-[(4-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole
SMILESO=[N+]([O-])c1cnn(Cc2nccn2CC(F)(F)F)c1
InChIInChI=1S/C9H8F3N5O2/c10-9(11,12)6-15-2-1-13-8(15)5-16-4-7(3-14-16)17(18)19/h1-4H,5-6H2
InChIKeyABKMCZTUFSHTRQ-UHFFFAOYSA-N
MW275.19 g/mol
LogP1.60
Rot. Bonds4

About 2-[(4-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole

2-[(4-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole (PubChem CID 94737605) has the molecular formula C9H8F3N5O2 and a molecular weight of 275.19 g/mol. Its IUPAC name is 2-[(4-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole.

Molecular Properties

Compound Name2-[(4-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole
PubChem CID94737605
Molecular FormulaC9H8F3N5O2
Molecular Weight275.19 g/mol
Exact Mass275.06
IUPAC Name2-[(4-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole
SMILESO=[N+]([O-])c1cnn(Cc2nccn2CC(F)(F)F)c1
InChIInChI=1S/C9H8F3N5O2/c10-9(11,12)6-15-2-1-13-8(15)5-16-4-7(3-14-16)17(18)19/h1-4H,5-6H2
InChIKeyABKMCZTUFSHTRQ-UHFFFAOYSA-N
XLogP1.60
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[(4-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole?
The IUPAC name of 2-[(4-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole (CID 94737605) is 2-[(4-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole.
What is the SMILES notation for 2-[(4-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole?
The canonical SMILES for 2-[(4-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole is O=[N+]([O-])c1cnn(Cc2nccn2CC(F)(F)F)c1.
What is the InChIKey of 2-[(4-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole?
The InChIKey is ABKMCZTUFSHTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O2/c10-9(11,12)6-15-2-1-13-8(15)5-16-4-7(3-14-16)17(18)19/h1-4H,5-6H2.
What are the key properties of 2-[(4-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole?
2-[(4-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole has a molecular weight of 275.19 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole is sourced from PubChem (CID 94737605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).