3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,1,1-trifluoropropan-2-ol

C8H10F3N3O3 — CID 63901245

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,1,1-trifluoropropan-2-ol
SMILESCc1nn(CC(O)C(F)(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H10F3N3O3/c1-4-7(14(16)17)5(2)13(12-4)3-6(15)8(9,10)11/h6,15H,3H2,1-2H3
InChIKeyJIEACSLTQNEBNQ-UHFFFAOYSA-N
MW253.18 g/mol
LogP1.33
Rot. Bonds3

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,1,1-trifluoropropan-2-ol

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 63901245) has the molecular formula C8H10F3N3O3 and a molecular weight of 253.18 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID63901245
Molecular FormulaC8H10F3N3O3
Molecular Weight253.18 g/mol
Exact Mass253.07
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,1,1-trifluoropropan-2-ol
SMILESCc1nn(CC(O)C(F)(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H10F3N3O3/c1-4-7(14(16)17)5(2)13(12-4)3-6(15)8(9,10)11/h6,15H,3H2,1-2H3
InChIKeyJIEACSLTQNEBNQ-UHFFFAOYSA-N
XLogP1.33
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 51.33
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 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,1,1-trifluoropropan-2-ol (CID 63901245) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,1,1-trifluoropropan-2-ol is Cc1nn(CC(O)C(F)(F)F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is JIEACSLTQNEBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O3/c1-4-7(14(16)17)5(2)13(12-4)3-6(15)8(9,10)11/h6,15H,3H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,1,1-trifluoropropan-2-ol?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 253.18 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63901245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).