1-(4-nitropyrazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-ol

C8H11F3N4O3 — CID 60900943

IUPAC1-(4-nitropyrazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNCC(F)(F)F)c1
InChIInChI=1S/C8H11F3N4O3/c9-8(10,11)5-12-2-7(16)4-14-3-6(1-13-14)15(17)18/h1,3,7,12,16H,2,4-5H2
InChIKeyWHCAVJNQGCBWMK-UHFFFAOYSA-N
MW268.19 g/mol
LogP0.30
Rot. Bonds6

About 1-(4-nitropyrazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-ol

1-(4-nitropyrazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-ol (PubChem CID 60900943) has the molecular formula C8H11F3N4O3 and a molecular weight of 268.19 g/mol. Its IUPAC name is 1-(4-nitropyrazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-ol
PubChem CID60900943
Molecular FormulaC8H11F3N4O3
Molecular Weight268.19 g/mol
Exact Mass268.08
IUPAC Name1-(4-nitropyrazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNCC(F)(F)F)c1
InChIInChI=1S/C8H11F3N4O3/c9-8(10,11)5-12-2-7(16)4-14-3-6(1-13-14)15(17)18/h1,3,7,12,16H,2,4-5H2
InChIKeyWHCAVJNQGCBWMK-UHFFFAOYSA-N
XLogP0.30
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 50.30
H-Bond Donors ≤ 52
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 1-(4-nitropyrazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-ol?
The IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-ol (CID 60900943) is 1-(4-nitropyrazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-ol.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-ol?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-ol is O=[N+]([O-])c1cnn(CC(O)CNCC(F)(F)F)c1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-ol?
The InChIKey is WHCAVJNQGCBWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O3/c9-8(10,11)5-12-2-7(16)4-14-3-6(1-13-14)15(17)18/h1,3,7,12,16H,2,4-5H2.
What are the key properties of 1-(4-nitropyrazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-ol?
1-(4-nitropyrazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-ol has a molecular weight of 268.19 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitropyrazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-ol is sourced from PubChem (CID 60900943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).