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

C22H24ClF2N3O — CID 86666814

IUPAC1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanamine
SMILESCCOC(C)n1cc(-c2c(C)c(Cl)cc(C(C)N)c2-c2cc(F)cc(F)c2)cn1
InChIInChI=1S/C22H24ClF2N3O/c1-5-29-14(4)28-11-16(10-27-28)21-12(2)20(23)9-19(13(3)26)22(21)15-6-17(24)8-18(25)7-15/h6-11,13-14H,5,26H2,1-4H3
InChIKeyQMZONVAPLKPPRF-UHFFFAOYSA-N
MW419.90 g/mol
LogP6.03
Rot. Bonds6

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

1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanamine (PubChem CID 86666814) has the molecular formula C22H24ClF2N3O and a molecular weight of 419.90 g/mol. Its IUPAC name is 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanamine.

Molecular Properties

Compound Name1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanamine
PubChem CID86666814
Molecular FormulaC22H24ClF2N3O
Molecular Weight419.90 g/mol
Exact Mass419.16
IUPAC Name1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanamine
SMILESCCOC(C)n1cc(-c2c(C)c(Cl)cc(C(C)N)c2-c2cc(F)cc(F)c2)cn1
InChIInChI=1S/C22H24ClF2N3O/c1-5-29-14(4)28-11-16(10-27-28)21-12(2)20(23)9-19(13(3)26)22(21)15-6-17(24)8-18(25)7-15/h6-11,13-14H,5,26H2,1-4H3
InChIKeyQMZONVAPLKPPRF-UHFFFAOYSA-N
XLogP6.03
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.90
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanamine?
The IUPAC name of 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanamine (CID 86666814) is 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanamine.
What is the SMILES notation for 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanamine?
The canonical SMILES for 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanamine is CCOC(C)n1cc(-c2c(C)c(Cl)cc(C(C)N)c2-c2cc(F)cc(F)c2)cn1.
What is the InChIKey of 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanamine?
The InChIKey is QMZONVAPLKPPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N3O/c1-5-29-14(4)28-11-16(10-27-28)21-12(2)20(23)9-19(13(3)26)22(21)15-6-17(24)8-18(25)7-15/h6-11,13-14H,5,26H2,1-4H3.
What are the key properties of 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanamine?
1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanamine has a molecular weight of 419.90 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanamine is sourced from PubChem (CID 86666814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).