1-[3-[5-[2-(4-fluorophenyl)ethyl]-1-methylpyrazol-3-yl]phenyl]ethanamine

C20H22FN3 — CID 69426777

IUPAC1-[3-[5-[2-(4-fluorophenyl)ethyl]-1-methylpyrazol-3-yl]phenyl]ethanamine
SMILESCC(N)c1cccc(-c2cc(CCc3ccc(F)cc3)n(C)n2)c1
InChIInChI=1S/C20H22FN3/c1-14(22)16-4-3-5-17(12-16)20-13-19(24(2)23-20)11-8-15-6-9-18(21)10-7-15/h3-7,9-10,12-14H,8,11,22H2,1-2H3
InChIKeyVACKPGJEMGGZCF-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.03
Rot. Bonds5

About 1-[3-[5-[2-(4-fluorophenyl)ethyl]-1-methylpyrazol-3-yl]phenyl]ethanamine

1-[3-[5-[2-(4-fluorophenyl)ethyl]-1-methylpyrazol-3-yl]phenyl]ethanamine (PubChem CID 69426777) has the molecular formula C20H22FN3 and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-[3-[5-[2-(4-fluorophenyl)ethyl]-1-methylpyrazol-3-yl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-[5-[2-(4-fluorophenyl)ethyl]-1-methylpyrazol-3-yl]phenyl]ethanamine
PubChem CID69426777
Molecular FormulaC20H22FN3
Molecular Weight323.42 g/mol
Exact Mass323.18
IUPAC Name1-[3-[5-[2-(4-fluorophenyl)ethyl]-1-methylpyrazol-3-yl]phenyl]ethanamine
SMILESCC(N)c1cccc(-c2cc(CCc3ccc(F)cc3)n(C)n2)c1
InChIInChI=1S/C20H22FN3/c1-14(22)16-4-3-5-17(12-16)20-13-19(24(2)23-20)11-8-15-6-9-18(21)10-7-15/h3-7,9-10,12-14H,8,11,22H2,1-2H3
InChIKeyVACKPGJEMGGZCF-UHFFFAOYSA-N
XLogP4.03
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[2-(4-fluorophenyl)ethyl]-1-methylpyrazol-3-yl]phenyl]ethanamine?
The IUPAC name of 1-[3-[5-[2-(4-fluorophenyl)ethyl]-1-methylpyrazol-3-yl]phenyl]ethanamine (CID 69426777) is 1-[3-[5-[2-(4-fluorophenyl)ethyl]-1-methylpyrazol-3-yl]phenyl]ethanamine.
What is the SMILES notation for 1-[3-[5-[2-(4-fluorophenyl)ethyl]-1-methylpyrazol-3-yl]phenyl]ethanamine?
The canonical SMILES for 1-[3-[5-[2-(4-fluorophenyl)ethyl]-1-methylpyrazol-3-yl]phenyl]ethanamine is CC(N)c1cccc(-c2cc(CCc3ccc(F)cc3)n(C)n2)c1.
What is the InChIKey of 1-[3-[5-[2-(4-fluorophenyl)ethyl]-1-methylpyrazol-3-yl]phenyl]ethanamine?
The InChIKey is VACKPGJEMGGZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3/c1-14(22)16-4-3-5-17(12-16)20-13-19(24(2)23-20)11-8-15-6-9-18(21)10-7-15/h3-7,9-10,12-14H,8,11,22H2,1-2H3.
What are the key properties of 1-[3-[5-[2-(4-fluorophenyl)ethyl]-1-methylpyrazol-3-yl]phenyl]ethanamine?
1-[3-[5-[2-(4-fluorophenyl)ethyl]-1-methylpyrazol-3-yl]phenyl]ethanamine has a molecular weight of 323.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[2-(4-fluorophenyl)ethyl]-1-methylpyrazol-3-yl]phenyl]ethanamine is sourced from PubChem (CID 69426777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).