3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine

C17H20FN3 — CID 79697629

IUPAC3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
SMILESCCc1c(C)nn(Cc2cc(F)cc(C#CCN)c2)c1C
InChIInChI=1S/C17H20FN3/c1-4-17-12(2)20-21(13(17)3)11-15-8-14(6-5-7-19)9-16(18)10-15/h8-10H,4,7,11,19H2,1-3H3
InChIKeyXONBCEAHLCWYLL-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.56
Rot. Bonds3

About 3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine

3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 79697629) has the molecular formula C17H20FN3 and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
PubChem CID79697629
Molecular FormulaC17H20FN3
Molecular Weight285.37 g/mol
Exact Mass285.16
IUPAC Name3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
SMILESCCc1c(C)nn(Cc2cc(F)cc(C#CCN)c2)c1C
InChIInChI=1S/C17H20FN3/c1-4-17-12(2)20-21(13(17)3)11-15-8-14(6-5-7-19)9-16(18)10-15/h8-10H,4,7,11,19H2,1-3H3
InChIKeyXONBCEAHLCWYLL-UHFFFAOYSA-N
XLogP2.56
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine (CID 79697629) is 3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine is CCc1c(C)nn(Cc2cc(F)cc(C#CCN)c2)c1C.
What is the InChIKey of 3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is XONBCEAHLCWYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3/c1-4-17-12(2)20-21(13(17)3)11-15-8-14(6-5-7-19)9-16(18)10-15/h8-10H,4,7,11,19H2,1-3H3.
What are the key properties of 3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 285.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 79697629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).