1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanamine

C22H25ClFN3O — CID 86666809

IUPAC1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanamine
SMILESCCOC(C)n1cc(-c2c(C)c(Cl)cc(C(C)N)c2-c2cccc(F)c2)cn1
InChIInChI=1S/C22H25ClFN3O/c1-5-28-15(4)27-12-17(11-26-27)21-13(2)20(23)10-19(14(3)25)22(21)16-7-6-8-18(24)9-16/h6-12,14-15H,5,25H2,1-4H3
InChIKeyKYRNYYDEZPDUMX-UHFFFAOYSA-N
MW401.91 g/mol
LogP5.89
Rot. Bonds6

About 1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanamine

1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanamine (PubChem CID 86666809) has the molecular formula C22H25ClFN3O and a molecular weight of 401.91 g/mol. Its IUPAC name is 1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanamine.

Molecular Properties

Compound Name1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanamine
PubChem CID86666809
Molecular FormulaC22H25ClFN3O
Molecular Weight401.91 g/mol
Exact Mass401.17
IUPAC Name1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanamine
SMILESCCOC(C)n1cc(-c2c(C)c(Cl)cc(C(C)N)c2-c2cccc(F)c2)cn1
InChIInChI=1S/C22H25ClFN3O/c1-5-28-15(4)27-12-17(11-26-27)21-13(2)20(23)10-19(14(3)25)22(21)16-7-6-8-18(24)9-16/h6-12,14-15H,5,25H2,1-4H3
InChIKeyKYRNYYDEZPDUMX-UHFFFAOYSA-N
XLogP5.89
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.91
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanamine?
The IUPAC name of 1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanamine (CID 86666809) is 1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanamine.
What is the SMILES notation for 1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanamine?
The canonical SMILES for 1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanamine is CCOC(C)n1cc(-c2c(C)c(Cl)cc(C(C)N)c2-c2cccc(F)c2)cn1.
What is the InChIKey of 1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanamine?
The InChIKey is KYRNYYDEZPDUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O/c1-5-28-15(4)27-12-17(11-26-27)21-13(2)20(23)10-19(14(3)25)22(21)16-7-6-8-18(24)9-16/h6-12,14-15H,5,25H2,1-4H3.
What are the key properties of 1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanamine?
1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanamine has a molecular weight of 401.91 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanamine is sourced from PubChem (CID 86666809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).