5,5,5-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]pentan-1-amine

C12H20F3N3O — CID 115757856

IUPAC5,5,5-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]pentan-1-amine
SMILESCOc1c(CNCCCCC(F)(F)F)c(C)nn1C
InChIInChI=1S/C12H20F3N3O/c1-9-10(11(19-3)18(2)17-9)8-16-7-5-4-6-12(13,14)15/h16H,4-8H2,1-3H3
InChIKeyBLJUIZICIUCCEU-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.56
Rot. Bonds7

About 5,5,5-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]pentan-1-amine

5,5,5-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]pentan-1-amine (PubChem CID 115757856) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 5,5,5-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]pentan-1-amine.

Molecular Properties

Compound Name5,5,5-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]pentan-1-amine
PubChem CID115757856
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name5,5,5-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]pentan-1-amine
SMILESCOc1c(CNCCCCC(F)(F)F)c(C)nn1C
InChIInChI=1S/C12H20F3N3O/c1-9-10(11(19-3)18(2)17-9)8-16-7-5-4-6-12(13,14)15/h16H,4-8H2,1-3H3
InChIKeyBLJUIZICIUCCEU-UHFFFAOYSA-N
XLogP2.56
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
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 5,5,5-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]pentan-1-amine?
The IUPAC name of 5,5,5-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]pentan-1-amine (CID 115757856) is 5,5,5-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]pentan-1-amine.
What is the SMILES notation for 5,5,5-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]pentan-1-amine?
The canonical SMILES for 5,5,5-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]pentan-1-amine is COc1c(CNCCCCC(F)(F)F)c(C)nn1C.
What is the InChIKey of 5,5,5-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]pentan-1-amine?
The InChIKey is BLJUIZICIUCCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-9-10(11(19-3)18(2)17-9)8-16-7-5-4-6-12(13,14)15/h16H,4-8H2,1-3H3.
What are the key properties of 5,5,5-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]pentan-1-amine?
5,5,5-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]pentan-1-amine has a molecular weight of 279.31 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]pentan-1-amine is sourced from PubChem (CID 115757856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).