3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1,1,1-trifluoropropan-2-ol

C11H18F3N3O — CID 104704508

IUPAC3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(C)n(CCCNCC(O)C(F)(F)F)n1
InChIInChI=1S/C11H18F3N3O/c1-8-6-9(2)17(16-8)5-3-4-15-7-10(18)11(12,13)14/h6,10,15,18H,3-5,7H2,1-2H3
InChIKeyDDCNTOXXFKPQBO-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.40
Rot. Bonds6

About 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1,1,1-trifluoropropan-2-ol

3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 104704508) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID104704508
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC Name3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(C)n(CCCNCC(O)C(F)(F)F)n1
InChIInChI=1S/C11H18F3N3O/c1-8-6-9(2)17(16-8)5-3-4-15-7-10(18)11(12,13)14/h6,10,15,18H,3-5,7H2,1-2H3
InChIKeyDDCNTOXXFKPQBO-UHFFFAOYSA-N
XLogP1.40
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1,1,1-trifluoropropan-2-ol (CID 104704508) is 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1,1,1-trifluoropropan-2-ol is Cc1cc(C)n(CCCNCC(O)C(F)(F)F)n1.
What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is DDCNTOXXFKPQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O/c1-8-6-9(2)17(16-8)5-3-4-15-7-10(18)11(12,13)14/h6,10,15,18H,3-5,7H2,1-2H3.
What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1,1,1-trifluoropropan-2-ol?
3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 265.28 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 104704508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).