2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol

C11H17F3N4O3 — CID 107484415

IUPAC2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCC(C)c1nn(C)c(N(CCO)CC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H17F3N4O3/c1-7(2)8-9(18(20)21)10(16(3)15-8)17(4-5-19)6-11(12,13)14/h7,19H,4-6H2,1-3H3
InChIKeyBFAUCNDLKFXBCG-UHFFFAOYSA-N
MW310.28 g/mol
LogP1.81
Rot. Bonds6

About 2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol

2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol (PubChem CID 107484415) has the molecular formula C11H17F3N4O3 and a molecular weight of 310.28 g/mol. Its IUPAC name is 2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol
PubChem CID107484415
Molecular FormulaC11H17F3N4O3
Molecular Weight310.28 g/mol
Exact Mass310.13
IUPAC Name2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCC(C)c1nn(C)c(N(CCO)CC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H17F3N4O3/c1-7(2)8-9(18(20)21)10(16(3)15-8)17(4-5-19)6-11(12,13)14/h7,19H,4-6H2,1-3H3
InChIKeyBFAUCNDLKFXBCG-UHFFFAOYSA-N
XLogP1.81
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
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-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol?
The IUPAC name of 2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol (CID 107484415) is 2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol?
The canonical SMILES for 2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol is CC(C)c1nn(C)c(N(CCO)CC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol?
The InChIKey is BFAUCNDLKFXBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O3/c1-7(2)8-9(18(20)21)10(16(3)15-8)17(4-5-19)6-11(12,13)14/h7,19H,4-6H2,1-3H3.
What are the key properties of 2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol?
2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol has a molecular weight of 310.28 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol is sourced from PubChem (CID 107484415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).