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

C11H18F2N4O3 — CID 107484114

IUPAC2-[2,2-difluoroethyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol
SMILESCC(C)c1nn(C)c(N(CCO)CC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H18F2N4O3/c1-7(2)9-10(17(19)20)11(15(3)14-9)16(4-5-18)6-8(12)13/h7-8,18H,4-6H2,1-3H3
InChIKeyUJPXZTDVMKTJOT-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.52
Rot. Bonds7

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

2-[2,2-difluoroethyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol (PubChem CID 107484114) has the molecular formula C11H18F2N4O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol.

Molecular Properties

Compound Name2-[2,2-difluoroethyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol
PubChem CID107484114
Molecular FormulaC11H18F2N4O3
Molecular Weight292.29 g/mol
Exact Mass292.13
IUPAC Name2-[2,2-difluoroethyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol
SMILESCC(C)c1nn(C)c(N(CCO)CC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H18F2N4O3/c1-7(2)9-10(17(19)20)11(15(3)14-9)16(4-5-18)6-8(12)13/h7-8,18H,4-6H2,1-3H3
InChIKeyUJPXZTDVMKTJOT-UHFFFAOYSA-N
XLogP1.52
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.52
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-[2,2-difluoroethyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol?
The IUPAC name of 2-[2,2-difluoroethyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol (CID 107484114) is 2-[2,2-difluoroethyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol.
What is the SMILES notation for 2-[2,2-difluoroethyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol?
The canonical SMILES for 2-[2,2-difluoroethyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol is CC(C)c1nn(C)c(N(CCO)CC(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-[2,2-difluoroethyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol?
The InChIKey is UJPXZTDVMKTJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N4O3/c1-7(2)9-10(17(19)20)11(15(3)14-9)16(4-5-18)6-8(12)13/h7-8,18H,4-6H2,1-3H3.
What are the key properties of 2-[2,2-difluoroethyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol?
2-[2,2-difluoroethyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol has a molecular weight of 292.29 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol is sourced from PubChem (CID 107484114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).